chempirical

4-Tetrazol-1-yl-benzoic acid

C8H6N4O2CAS 78190-05-3190.16 g/mol

Open in Covalent MOL file
OHONNNN
Carboxylic acid

Properties

Molecular formula
C8H6N4O2
Molar mass
190.16 g/mol
Exact mass
190.0491 Da
logP
0.36Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
78190-05-3
SMILES
C1=CC(=CC=C1C(=O)O)N2C=NN=N2
InChIKey
DNFUQGMGGZFYPL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N4O2/c13-8(14)6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H,(H,13,14)

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Names and synonyms

1 names
  • 4-(1H-1,2,3,4-Tetrazol-1-yl)benzoic acid

Work with 4-Tetrazol-1-yl-benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-260 % similar 4-(1H-Pyrazol-1-yl)benzoic acid16209-00-054 % similar Terephthalic acid100-21-050 % similar 4-(1-Imidazolyl)benzoic Acid17616-04-550 % similar 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid23249-95-850 % similar 4-(1H-Pyrrol-1-yl)benzoic acid22106-33-849 % similar 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid15898-26-746 % similar 4,4',4''-Nitrilotribenzoic acid118996-38-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1'-Oxalyldiimidazole18637-83-7 4-(1H-Tetrazol-5-yl)benzoic acid34114-12-0

Elsewhere

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