3-(prop-2-en-1-ylsulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 72149
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: c1([nH]nc(n1)SCC=C)N
• Canonical SMILES: C=CCSc1n[nH]c(n1)N
• InChI: InChI=1S/C5H8N4S/c1-2-3-10-5-7-4(6)8-9-5/h2H,1,3H2,(H3,6,7,8,9)
• InChIKey: PDICOVQLIAKCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-ylsulfanyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(prop-2-en-1-ylsulfanyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(Allylthio)-1H-1,2,4-triazol-5-amine

Database IDs

• PubChem SID: 162104152
• PubChem CID: 1954782

CALCULATED PROPERTIES

• Acid pKa: 10.892473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3791366
• LogD (pH = 7.4): 1.3805531
• Log P: 1.3807093
• Molar Refractivity: 45.01 cm^3
• Polarizability: 15.768642 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT