4-phenyl-1-(1H-tetrazol-1-yl)butan-2-one

ID: ALA3621940

PubChem CID: 25141638

Max Phase: Preclinical

Molecular Formula: C11H12N4O

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)Cn1cnnn1

Standard InChI:  InChI=1S/C11H12N4O/c16-11(8-15-9-12-13-14-15)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2

Standard InChI Key:  MKWPCOOBQRLYKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.1894   -6.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    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
   -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  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3621940

   4-Phenyl-1-(tetrazol-1-yl)butan-2-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: 216.24

Molecular Weight (Monoisotopic): 216.1011

AlogP: 0.87

#Rotatable Bonds: 5

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.45

References

1. Karabanovich G, Roh J, Soukup O, Pavkova I, Pasdiorova M, Tambor V, Stolarikova J, Vejsova M, Vavrova K, Klimesova V, Hrabalek A.  (2015)  Tetrazole regioisomers in the development of nitro group-containing antitubercular agents,  6  (1): [10.1039/C4MD00301B]

Source

Source(1):

• Scientific Literature