2-(3-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 269557
• Molecular Formular: C5H8N4OS
• Molecular Mass: 172.20822
• Monoisotopic Mass: 172.0418819
• SMILES: n1(c(=S)[nH]nc1C)CC(=O)N
• Canonical SMILES: Cc1n[nH]c(=S)n1CC(=O)N
• InChI: InChI=1S/C5H8N4OS/c1-3-7-8-5(11)9(3)2-4(6)10/h2H2,1H3,(H2,6,10)(H,8,11)
• InChIKey: HGADUKJBSPVNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• Synonyms: 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

Database IDs

• MDL Number: MFCD11202901
• PubChem SID: 164325467
• PubChem CID: 29071255

CALCULATED PROPERTIES

• Acid pKa: 7.8248096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7771685
• LogD (pH = 7.4): -0.9017845
• Log P: -0.7752721
• Molar Refractivity: 43.96 cm^3
• Polarizability: 16.902311 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -3.805

Product Information

• Purity: 95%