3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 249645
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: n1(c(nnc1CCC(=O)N)S)C
• Canonical SMILES: Cn1c(CCC(=O)N)nnc1S
• InChI: InChI=1S/C6H10N4OS/c1-10-5(3-2-4(7)11)8-9-6(10)12/h2-3H2,1H3,(H2,7,11)(H,9,12)
• InChIKey: XURJWYJEGGMNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07310998
• PubChem SID: 164305555
• PubChem CID: 4962560

CALCULATED PROPERTIES

• Acid pKa: 7.632738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96669745
• LogD (pH = 7.4): -1.1542058
• Log P: -0.9635578
• Molar Refractivity: 48.765 cm^3
• Polarizability: 17.895107 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.645

Product Information

• Purity: 95%