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

• ChemBase ID: 231607
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c(nnn1)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nnnc1S
• InChI: InChI=1S/C8H8N4S/c1-6-3-2-4-7(5-6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
• InChIKey: KGKMQZXVDKMKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(3-methylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-m-Tolyl-1H-tetrazole-5-thiol

Database IDs

• CAS Number: 41401-38-1
• MDL Number: MFCD01239706
• PubChem SID: 164287517
• PubChem CID: 684839

CALCULATED PROPERTIES

• Acid pKa: 7.605102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2982802
• LogD (pH = 7.4): 2.1011055
• Log P: 2.3015487
• Molar Refractivity: 55.5172 cm^3
• Polarizability: 20.491909 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%