1-benzyl-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 250616
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c(nnn1)S)Cc1ccccc1
• Canonical SMILES: Sc1nnnn1Cc1ccccc1
• InChI: InChI=1S/C8H8N4S/c13-8-9-10-11-12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11,13)
• InChIKey: KPUKRKAPMFWIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-benzyl-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-benzyl-1H-tetrazole-5-thiol

Database IDs

• CAS Number: 33898-72-5
• MDL Number: MFCD00100239
• PubChem SID: 164306526
• PubChem CID: 926141

CALCULATED PROPERTIES

• Acid pKa: 7.5247073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8507122
• LogD (pH = 7.4): 1.6235497
• Log P: 1.854642
• Molar Refractivity: 65.6303 cm^3
• Polarizability: 19.823511 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%