2-Butyl-4-nitro-2H-benzotriazole

ID: ALA4078992

PubChem CID: 137651269

Max Phase: Preclinical

Molecular Formula: C10H12N4O2

Molecular Weight: 220.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1nc2cccc([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C10H12N4O2/c1-2-3-7-13-11-8-5-4-6-9(14(15)16)10(8)12-13/h4-6H,2-3,7H2,1H3

Standard InChI Key:  GLACNPRLTARXJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    9.1152  -13.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5982  -12.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208  -11.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425  -12.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391  -12.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352  -11.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285  -12.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250  -12.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324  -13.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386  -10.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313  -10.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453  -10.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154  -12.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210  -13.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6381  -13.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437  -13.9032    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
  2 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4078992

   ---

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: 220.23

Molecular Weight (Monoisotopic): 220.0960

AlogP: 2.14

#Rotatable Bonds: 4

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: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -1.51

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