4-{5-[(4-chlorobenzyl)sulfanyl]-1H-tetrazol-1-yl}benzoic acid
Basic information
- CAS
346464-82-2- Standard SMILES
O=C(O)c1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1- InChIKey
LJUMDBGKWRMLPG-UHFFFAOYSA-N- Molecular formula
- C15H11ClN4O2S
- Average molar mass
- 346.8 g/mol
Names & identifiers
- Preferred name
- 4-{5-[(4-chlorobenzyl)sulfanyl]-1H-tetrazol-1-yl}benzoic acid
- IUPAC
- 4-[5-[(4-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
- English name
- 4-{5-[(4-chlorobenzyl)thio]-1H-tetraazol-1-yl}benzoic acid
- Molecular formula
- C15H11ClN4O2S
- Molecular weight
- 346.79
Names & synonyms
346464-82-24-[5-[(4-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid4-{5-[(4-chlorobenzyl)sulfanyl]-1H-tetrazol-1-yl}benzoic acidSCHEMBL24019574STK361538AKOS002146097CCG-201514AP-853/131127114-(5-((4-chlorobenzyl)thio)-1H-tetrazol-1-yl)benzoic acid4-{5-[(4-chlorobenzyl)thio]-1H-tetraazol-1-yl}benzoic acid4-(5-{[(4-CHLOROPHENYL)METHYL]SULFANYL}-1H-1,2,3,4-TETRAZOL-1-YL)BENZOIC ACIDBenzoic acid, 4-[5-[[(4-chlorophenyl)methyl]thio]-1H-tetrazol-1-yl]-
Database identifiers
- CAS
346464-82-2
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Boiling point
- 580 · 580.0±60.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 3 · 3+-.0.10(Predicted)
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Compound notes
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