1-Propyl-4-nitro-1H-benzotriazole

ID: ALA4100042

PubChem CID: 85909513

Max Phase: Preclinical

Molecular Formula: C9H10N4O2

Molecular Weight: 206.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1nnc2c([N+](=O)[O-])cccc21

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

Standard InChI Key:  WTXMXCMNAOTGEE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   17.0667  -11.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5608  -11.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0950  -10.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3137  -10.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2942  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6146  -10.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8960  -10.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5798  -11.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6341   -9.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3485   -9.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9350   -9.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3032  -12.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0955  -12.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900  -13.5505    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
 13 14  1  0
 14 15  1  0
  1 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4100042

   4-Nitro-1-propylbenzotriazole

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: 2.24

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -2.27

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