2-methyl-3-(1H-1,2,4-triazol-1-yl)propanethioamide

• ChemBase ID: 266056
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: n1cnn(c1)CC(C(=S)N)C
• Canonical SMILES: CC(C(=S)N)Cn1cncn1
• InChI: InChI=1S/C6H10N4S/c1-5(6(7)11)2-10-4-8-3-9-10/h3-5H,2H2,1H3,(H2,7,11)
• InChIKey: GSTZKEVDDFIVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(1H-1,2,4-triazol-1-yl)propanethioamide
• IUPAC Traditional name: 2-methyl-3-(1,2,4-triazol-1-yl)propanethioamide
• Synonyms: 2-methyl-3-(1H-1,2,4-triazol-1-yl)propanethioamide

Database IDs

• MDL Number: MFCD11653783
• PubChem SID: 164321966
• PubChem CID: 43175075

CALCULATED PROPERTIES

• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.492745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05520329
• LogD (pH = 7.4): 0.055445455
• Log P: 0.055495527
• Molar Refractivity: 59.3071 cm^3
• Polarizability: 18.187714 Å^3

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.733

Product Information

• Purity: 95%