2-Propyl-4-nitro-2H-benzotriazole

ID: ALA4062156

PubChem CID: 137635690

Max Phase: Preclinical

Molecular Formula: C9H10N4O2

Molecular Weight: 206.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1nc2cccc([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C9H10N4O2/c1-2-6-12-10-7-4-3-5-8(13(14)15)9(7)11-12/h3-5H,2,6H2,1H3

Standard InChI Key:  JVSRIUFPWRJDKM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   10.8153  -11.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876  -10.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956  -10.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205  -10.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363  -11.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067  -10.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184  -11.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331  -11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -9.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931   -8.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1046  -10.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5221  -11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391  -11.3799    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
  2 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4062156

   ---

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: 206.21

Molecular Weight (Monoisotopic): 206.0804

AlogP: 1.75

#Rotatable Bonds: 3

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: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -1.59

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