4-amino-5-[(phenylsulfanyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71856
• Molecular Formular: C9H10N4S2
• Molecular Mass: 238.3325
• Monoisotopic Mass: 238.03468834
• SMILES: n1(c(nnc1CSc1ccccc1)S)N
• Canonical SMILES: Nn1c(CSc2ccccc2)nnc1S
• InChI: InChI=1S/C9H10N4S2/c10-13-8(11-12-9(13)14)6-15-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14)
• InChIKey: JWOVDLQIUKYJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(phenylsulfanyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(phenylsulfanyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-[(phenylthio)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103828
• PubChem CID: 9512199

CALCULATED PROPERTIES

• Acid pKa: 7.5554156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8170007
• LogD (pH = 7.4): 0.60170025
• Log P: 0.8207051
• Molar Refractivity: 69.453 cm^3
• Polarizability: 24.945652 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT