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

• ChemBase ID: 27716
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1(c(nnc1C)S)C(C)C
• Canonical SMILES: CC(n1c(C)nnc1S)C
• InChI: InChI=1S/C6H11N3S/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10)
• InChIKey: VASORQSEVCDPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423402
• PubChem SID: 160991023
• PubChem CID: 17060530

CALCULATED PROPERTIES

• Acid pKa: 7.9290147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78982824
• LogD (pH = 7.4): 0.6841532
• Log P: 0.7919051
• Molar Refractivity: 45.2169 cm^3
• Polarizability: 16.544376 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false