1-Ethyl-4-nitro-1H-benzotriazole

ID: ALA4102781

PubChem CID: 137656414

Max Phase: Preclinical

Molecular Formula: C8H8N4O2

Molecular Weight: 192.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nnc2c([N+](=O)[O-])cccc21

Standard InChI:  InChI=1S/C8H8N4O2/c1-2-11-6-4-3-5-7(12(13)14)8(6)9-10-11/h3-5H,2H2,1H3

Standard InChI Key:  GLDGRSGMBWBCHR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   11.1109  -12.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916  -11.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -10.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3338  -12.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258  -10.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205  -11.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198  -12.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285  -12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   -9.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3360   -9.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -9.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649  -13.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1631  -13.2251    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
  1 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4102781

   ---

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: 192.18

Molecular Weight (Monoisotopic): 192.0647

AlogP: 1.36

#Rotatable Bonds: 2

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: 1.72

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.53

Np Likeness Score: -2.35

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