1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 230103
• Molecular Formular: C7H5ClN4S
• Molecular Mass: 212.6594
• Monoisotopic Mass: 211.99234486
• SMILES: n1(c(nnn1)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nnnc1S
• InChI: InChI=1S/C7H5ClN4S/c8-5-1-3-6(4-2-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
• InChIKey: QPTIWFZSPZVBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(4-chlorophenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol

Database IDs

• CAS Number: 27143-76-6
• MDL Number: MFCD00126072
• PubChem SID: 164286013
• PubChem CID: 1072909

CALCULATED PROPERTIES

• Acid pKa: 6.908869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3761883
• LogD (pH = 7.4): 1.8272717
• Log P: 2.392172
• Molar Refractivity: 55.2808 cm^3
• Polarizability: 20.615273 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%