dimethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27712
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: n1(c(nnc1C)S)C
• Canonical SMILES: Cc1nnc(n1C)S
• InChI: InChI=1S/C4H7N3S/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)
• InChIKey: OTVCBBXLGYYSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: dimethyl-1,2,4-triazole-3-thiol
• Synonyms: 4,5-Dimethyl-4H-1,2,4-triazole-3-thiol; 4,5-Dimethyl-3-mercapto-4H-1,2,4-triazole; 4,5-Dimethyl-3-thio-4H-1,2,4-triazole; 4,5-Dimethyl-3-sulphanyl-4H-1,2,4-triazole

Database IDs

• CAS Number: 38942-50-6
• MDL Number: MFCD00598239
• PubChem SID: 160991019
• PubChem CID: 2063529

CALCULATED PROPERTIES

• Acid pKa: 7.6883674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.015248018
• LogD (pH = 7.4): -0.15353605
• Log P: 0.018522114
• Molar Refractivity: 36.0495 cm^3
• Polarizability: 12.877141 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 115°C; 209°C
• Hydrophobicity(logP): 0.013

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%