1,4-dihydro-1-(benzyl)-4-phenyl-5H-tetrazol-5-one

ID: ALA3608536

Cas Number: 61249-36-3

PubChem CID: 15446288

Max Phase: Preclinical

Molecular Formula: C14H12N4O

Molecular Weight: 252.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1n(Cc2ccccc2)nnn1-c1ccccc1

Standard InChI:  InChI=1S/C14H12N4O/c19-14-17(11-12-7-3-1-4-8-12)15-16-18(14)13-9-5-2-6-10-13/h1-10H,11H2

Standard InChI Key:  RNZWMSBRXLMBTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -4.4308    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
  5  6  2  0
  4  7  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
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3608536

   1-Benzyl-4-phenyl-1,4-dihydro-5H-tetrazol-5-one

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: 252.28

Molecular Weight (Monoisotopic): 252.1011

AlogP: 1.48

#Rotatable Bonds: 3

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.66

References

1. Morjan RY, Al-Attar NH, Abu-Teim OS, Ulrich M, Awadallah AM, Mkadmh AM, Elmanama AA, Raftery J, Abu-Awwad FM, Yaseen ZJ, Elqidrea AF, Gardiner JM..  (2015)  Synthesis, antibacterial and QSAR evaluation of 5-oxo and 5-thio derivatives of 1,4-disubstituted tetrazoles.,  25  (18): [PMID:26243367] [10.1016/j.bmcl.2015.04.070]

Source

Source(1):

• Scientific Literature