N-[(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 115625
• Molecular Formular: C10H12N4OS2
• Molecular Mass: 268.35848
• Monoisotopic Mass: 268.04525302
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)S)CC
• Canonical SMILES: CCn1c(CNC(=O)c2cccs2)nnc1S
• InChI: InChI=1S/C10H12N4OS2/c1-2-14-8(12-13-10(14)16)6-11-9(15)7-4-3-5-17-7/h3-5H,2,6H2,1H3,(H,11,15)(H,13,16)
• InChIKey: LPZPKKLZKBRSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-[(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD05742052
• PubChem SID: 162100114
• PubChem CID: 852647

CALCULATED PROPERTIES

• Acid pKa: 7.421022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0320841
• LogD (pH = 7.4): 0.7616926
• Log P: 1.0371027
• Molar Refractivity: 71.162 cm^3
• Polarizability: 25.946674 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.465

Product Information

• Purity: 95+%