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

• ChemBase ID: 39995
• Molecular Formular: C5H6N4S
• Molecular Mass: 154.19294
• Monoisotopic Mass: 154.03131721
• SMILES: n1c(n[nH]c1N)SCC#C
• Canonical SMILES: C#CCSc1n[nH]c(n1)N
• InChI: InChI=1S/C5H6N4S/c1-2-3-10-5-7-4(6)8-9-5/h1H,3H2,(H3,6,7,8,9)
• InChIKey: RPHHSSICXHMIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141528
• PubChem SID: 161003302
• PubChem CID: 1966446

CALCULATED PROPERTIES

• Acid pKa: 10.841118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8760509
• LogD (pH = 7.4): 0.8773703
• Log P: 0.87754244
• Molar Refractivity: 43.4275 cm^3
• Polarizability: 14.933835 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%