3-[(2-phenylethyl)sulfanyl]-1H-1,2,4-triazol-5-amine

• ChemBase ID: 72148
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: c1([nH]nc(n1)SCCc1ccccc1)N
• Canonical SMILES: Nc1[nH]nc(n1)SCCc1ccccc1
• InChI: InChI=1S/C10H12N4S/c11-9-12-10(14-13-9)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
• InChIKey: QXXHOHHVFVGMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylethyl)sulfanyl]-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-[(2-phenylethyl)sulfanyl]-2H-1,2,4-triazol-3-amine
• Synonyms: 3-[(2-Phenylethyl)thio]-1H-1,2,4-triazol-5-amine

Database IDs

• PubChem SID: 162103996
• PubChem CID: 732051

CALCULATED PROPERTIES

• Acid pKa: 10.914263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6609836
• LogD (pH = 7.4): 2.6624439
• Log P: 2.6625938
• Molar Refractivity: 65.2149 cm^3
• Polarizability: 23.665806 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT