N,N-dimethyl-2-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 264292
• Molecular Formular: C7H12N4OS
• Molecular Mass: 200.26138
• Monoisotopic Mass: 200.07318202
• SMILES: n1(c(nnc1C)S)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1c(C)nnc1S)C
• InChI: InChI=1S/C7H12N4OS/c1-5-8-9-7(13)11(5)4-6(12)10(2)3/h4H2,1-3H3,(H,9,13)
• InChIKey: ORHLPOKMYPKCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01833962
• PubChem SID: 164320202
• PubChem CID: 43311054

CALCULATED PROPERTIES

• Acid pKa: 7.7956333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86567163
• LogD (pH = 7.4): -1.0033809
• Log P: -0.86308503
• Molar Refractivity: 53.7497 cm^3
• Polarizability: 19.722366 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): -0.492

Product Information

• Purity: 95%