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

• ChemBase ID: 27724
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1(c(nnc1S)C(C)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)C
• InChI: InChI=1S/C6H11N3S/c1-4(2)5-7-8-6(10)9(5)3/h4H,1-3H3,(H,8,10)
• InChIKey: GYHLFQXWXOVOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588680-36-8
• MDL Number: MFCD03423410
• PubChem SID: 160991031
• PubChem CID: 857163

CALCULATED PROPERTIES

• Acid pKa: 7.921985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2601143
• LogD (pH = 7.4): 1.1527569
• Log P: 1.2620442
• Molar Refractivity: 45.2509 cm^3
• Polarizability: 16.54405 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.091

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%