2-Hexyl-4-nitro-2H-benzotriazole

ID: ALA4087845

PubChem CID: 137642967

Max Phase: Preclinical

Molecular Formula: C12H16N4O2

Molecular Weight: 248.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1nc2cccc([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C12H16N4O2/c1-2-3-4-5-9-15-13-10-7-6-8-11(16(17)18)12(10)14-15/h6-8H,2-5,9H2,1H3

Standard InChI Key:  FFGDUQXQEIMMEA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5063  -11.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757  -10.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810  -10.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070  -10.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221  -11.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906  -10.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892  -10.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042  -11.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207  -11.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715   -9.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6770   -8.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551   -8.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7968  -10.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2157  -11.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8232  -12.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436  -13.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8470  -13.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715  -14.4221    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
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4087845

   ---

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: 248.29

Molecular Weight (Monoisotopic): 248.1273

AlogP: 2.92

#Rotatable Bonds: 6

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: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.45

Np Likeness Score: -1.22

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