4-(1H-tetrazol-5-yl)benzaldehyde

ID: ALA3910545

Cas Number: 74815-22-8

PubChem CID: 2760606

Product Number: D304548, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H6N4O

Molecular Weight: 174.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1ccc(-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)

Standard InChI Key:  SRGPTCYCHZMFOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.3360   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -3.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -3.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -4.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -4.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 13  1  0
  5 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3910545

   4-(1H-Tetrazol-5-yl)benzaldehyde

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: 174.16

Molecular Weight (Monoisotopic): 174.0542

AlogP: 0.68

#Rotatable Bonds: 2

Polar Surface Area: 71.53

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.26

CX Basic pKa: ┄

CX LogP: 0.97

CX LogD: -0.63

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: -1.44

References

1. Esirden İ, Tanç M, Supuran CT, Kaya M..  (2017)  Microwave assisted synthesis of novel tetrazole/sulfonamide derivatives based on octahydroacridine, xanthene and chromene skeletons as inhibitors of the carbonic anhydrases isoforms I, II, IV and VII.,  27  (1): [PMID:27876475] [10.1016/j.bmcl.2016.11.028]

Source

Source(1):

• Scientific Literature