1-Methyl-7-nitro-1H-benzotriazole

ID: ALA4084826

Cas Number: 14209-07-5

PubChem CID: 601138

Max Phase: Preclinical

Molecular Formula: C7H6N4O2

Molecular Weight: 178.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nnc2cccc([N+](=O)[O-])c21

Standard InChI:  InChI=1S/C7H6N4O2/c1-10-7-5(8-9-10)3-2-4-6(7)11(12)13/h2-4H,1H3

Standard InChI Key:  XCAKJJBLSHSJNZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   10.9184   -9.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010  -10.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233  -11.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451  -10.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375  -11.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7311  -10.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7281  -10.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -9.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326   -8.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1402   -8.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221   -8.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702   -9.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  4  6  2  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
  1 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4084826

   1-Methyl-7-nitrobenzotriazole

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: 178.15

Molecular Weight (Monoisotopic): 178.0491

AlogP: 0.88

#Rotatable Bonds: 1

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: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.48

Np Likeness Score: -2.02

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