Compounds

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4087253

Name:
2-Propyl-2H-benzotriazole

Cas Number:
16584-03-5

Mol. Formula:
C9H11N3

M.W.:
161.21

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA4082866

Name:
1-Heptyl-1H-benzotriazole

Cas Number:
131164-34-6

Mol. Formula:
C13H19N3

M.W.:
217.32

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4068558

Name:
2-Methyl-2H-benzotriazole

Cas Number:
16584-00-2

Mol. Formula:
C7H7N3

M.W.:
133.15

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA4085368

Name:
2-Pentyl-2H-benzotriazole

Mol. Formula:
C11H15N3

M.W.:
189.26

Type:
Small molecule

AlogP:
2.62

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4084954

Name:
1-(3-Chloropropyl)-1H-benzotriazole

Mol. Formula:
C9H10ClN3

M.W.:
195.65

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA4079373

Name:
2-Ethyl-2H-benzotriazole

Cas Number:
16584-04-6

Mol. Formula:
C8H9N3

M.W.:
147.18

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA4100842

Name:
2-Heptyl-2H-benzotriazole

Mol. Formula:
C13H19N3

M.W.:
217.32

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4097403

Name:
1-Ethyl-1H-benzotriazole

Cas Number:
16584-05-7

Mol. Formula:
C8H9N3

M.W.:
147.18

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA4095965

Name:
1-(Phenylsulfonyl)-1H-benzotriazole

Cas Number:
4106-18-7

Mol. Formula:
C12H9N3O2S

M.W.:
259.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
64.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4072374

Name:
1-Hexyl-1H-benzotriazole

Cas Number:
883-57-8

Mol. Formula:
C12H17N3

M.W.:
203.29

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4072288

Name:
2-Butyl-2H-benzotriazole

Cas Number:
16584-01-3

Mol. Formula:
C10H13N3

M.W.:
175.23

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA4071353

Name:
1-[(4-Methylphenyl)sulfonyl]-1H-benzotriazole

Mol. Formula:
C13H11N3O2S

M.W.:
273.32

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
64.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4074684

Name:
1-(2,4-Dichlorobenzyl)-1H-benzotriazole

Mol. Formula:
C13H9Cl2N3

M.W.:
278.14

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4063302

Name:
2-(3-Chloropropyl)-2H-benzotriazole

Mol. Formula:
C9H10ClN3

M.W.:
195.65

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
30.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA3980085

Name:
N''-[(3S)-3-(5-fluoro-2-methylphenyl)-3,4-dihydron
Show More⌵

Mol. Formula:
C18H19FN4

M.W.:
310.38

3 activity values

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
76.76

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3974005

Name:
N''-[(3R)-3-(5-fluoro-2-methylphenyl)-8-methyl-3,4
Show More⌵

Mol. Formula:
C19H21FN4

M.W.:
324.40

6 activity values

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
76.76

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3957275

Name:
N''-[(3R)-3-(5-fluoro-2-methylphenyl)-3,4-dihydron
Show More⌵

Mol. Formula:
C18H19FN4

M.W.:
310.38

3 activity values

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
76.76

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3900790

Name:
N''-[(3S)-3-(5-fluoro-2-methylphenyl)-8-methyl-3,4
Show More⌵

Mol. Formula:
C19H21FN4

M.W.:
324.40

6 activity values