1-Methyl-4-nitro-1H-benzotriazole

ID: ALA4073608

Cas Number: 27799-86-6

PubChem CID: 601157

Max Phase: Preclinical

Molecular Formula: C7H6N4O2

Molecular Weight: 178.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nnc2c([N+](=O)[O-])cccc21

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

Standard InChI Key:  HFYKTFXFSPENJV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    9.8084  -11.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844  -10.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -9.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230  -10.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313  -11.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091  -10.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133  -11.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265  -11.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057   -8.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -8.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -8.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673  -12.0379    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
  6 10  1  0
  1 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4073608

   1-Methyl-4-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: -2.11

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