1-Pentyl-4-nitro-1H-benzotriazole

ID: ALA4076196

PubChem CID: 70618043

Max Phase: Preclinical

Molecular Formula: C11H14N4O2

Molecular Weight: 234.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCn1nnc2c([N+](=O)[O-])cccc21

Standard InChI:  InChI=1S/C11H14N4O2/c1-2-3-4-8-14-9-6-5-7-10(15(16)17)11(9)12-13-14/h5-7H,2-4,8H2,1H3

Standard InChI Key:  XAJWPGHBXBAHET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   17.4755  -12.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9502  -11.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4648  -10.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6912  -11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6988  -12.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9804  -10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2731  -11.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2808  -12.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9957  -12.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9687  -10.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6760   -9.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2620   -9.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7372  -13.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5380  -13.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7584  -14.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5487  -14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7691  -15.0279    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
 15 16  1  0
 16 17  1  0
  1 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4076196

   4-Nitro-1-pentylbenzotriazole

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: 234.26

Molecular Weight (Monoisotopic): 234.1117

AlogP: 2.53

#Rotatable Bonds: 5

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: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: -1.93

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