2-Pentyl-4-nitro-2H-benzotriazole

ID: ALA4071889

PubChem CID: 137639442

Max Phase: Preclinical

Molecular Formula: C11H14N4O2

Molecular Weight: 234.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCn1nc2cccc([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C11H14N4O2/c1-2-3-4-8-14-12-9-6-5-7-10(15(16)17)11(9)13-14/h5-7H,2-4,8H2,1H3

Standard InChI Key:  AFZIJWWSZTXXFF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   16.7300  -13.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2200  -12.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7499  -11.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9674  -12.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9583  -12.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2671  -11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535  -12.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5403  -12.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2447  -13.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2762  -10.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9897  -10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759  -10.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0371  -12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4347  -13.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0194  -14.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4170  -14.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976  -15.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  4  6  1  0
 10 11  2  0
 10 12  1  0
  6 10  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4071889

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.26

Molecular Weight (Monoisotopic): 234.1117

AlogP: 2.53

#Rotatable Bonds: 5

Polar Surface Area: 73.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: -1.36

References

1. Singh D, Silakari O..  (2017)  Facile alkylation of 4-nitrobenzotriazole and its platelet aggregation inhibitory activity.,  25  (20): [PMID:28789912] [10.1016/j.bmc.2017.07.045]

Source

Source(1):

• Scientific Literature