3-(Phenylsulfonylmethyl)-5-phenyl-4H-1,2,4-triazol-4-amine

ID: ALA473091

PubChem CID: 42630853

Max Phase: Preclinical

Molecular Formula: C15H14N4O2S

Molecular Weight: 314.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nn1c(CS(=O)(=O)c2ccccc2)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C15H14N4O2S/c16-19-14(11-22(20,21)13-9-5-2-6-10-13)17-18-15(19)12-7-3-1-4-8-12/h1-10H,11,16H2

Standard InChI Key:  BCJOSXPLOBHXTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.8582   -0.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -0.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -1.3801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -2.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -1.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.5402    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  2  0
  4  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  5  7  1  0
 14 15  2  0
 14 16  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 14 17  1  0
 13 14  1  0
  3 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA473091

   3-(Benzenesulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine

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: 314.37

Molecular Weight (Monoisotopic): 314.0837

AlogP: 1.63

#Rotatable Bonds: 4

Polar Surface Area: 90.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.73

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.93

References

1. Padmavathi V, Sudhakar Reddy G, Padmaja A, Kondaiah P, Ali-Shazia..  (2009)  Synthesis, antimicrobial and cytotoxic activities of 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazoles.,  44  (5): [PMID:19036476] [10.1016/j.ejmech.2008.10.012]

Source

Source(1):

• Scientific Literature