3-(propan-2-yl)-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 58282
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1c(n[nH]c1S)C(C)C
• Canonical SMILES: CC(c1n[nH]c(n1)S)C
• InChI: InChI=1S/C5H9N3S/c1-3(2)4-6-5(9)8-7-4/h3H,1-2H3,(H2,6,7,8,9)
• InChIKey: HHNZNYRWQWTNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1H-1,2,4-triazole-5-thiol; 5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-isopropyl-2H-1,2,4-triazole-3-thiol; 5-isopropyl-4H-1,2,4-triazole-3-thiol
• Synonyms: 3-Isopropyl-1H-1,2,4-triazole-5-thiol; 5-Isopropyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 59689-64-4
• MDL Number: MFCD04608652; MFCD15146450
• PubChem SID: 162063045
• PubChem CID: 2447514

CALCULATED PROPERTIES

• Acid pKa: 7.8237996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0359358
• LogD (pH = 7.4): 0.9037701
• Log P: 1.0383682
• Molar Refractivity: 40.3542 cm^3
• Polarizability: 14.786886 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%