1,4-dihydro-1-(Acetoxymethyl)-4-phenyl-5H-tetrazole-5-thione

ID: ALA3609692

PubChem CID: 122187765

Max Phase: Preclinical

Molecular Formula: C10H10N4O2S

Molecular Weight: 250.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCn1nnn(-c2ccccc2)c1=S

Standard InChI:  InChI=1S/C10H10N4O2S/c1-8(15)16-7-13-10(17)14(12-11-13)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Standard InChI Key:  NZGHWTZEOAOLAP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  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 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -3.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071   -1.8175    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  1  0
 15 16  2  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3609692

   ---

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: 250.28

Molecular Weight (Monoisotopic): 250.0524

AlogP: 1.32

#Rotatable Bonds: 3

Polar Surface Area: 61.94

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -1.37

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