N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase ID: 82981
• Molecular Formular: C12H16N4O2S2
• Molecular Mass: 312.41104
• Monoisotopic Mass: 312.07146777
• SMILES: n1(c(nnc1)SCC(=O)NCCSCc1ccco1)C
• Canonical SMILES: O=C(CSc1nncn1C)NCCSCc1ccco1
• InChI: InChI=1S/C12H16N4O2S2/c1-16-9-14-15-12(16)20-8-11(17)13-4-6-19-7-10-3-2-5-18-10/h2-3,5,9H,4,6-8H2,1H3,(H,13,17)
• InChIKey: PPLONWDPTDJROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-{2-[(2-furylmethyl)thio]ethyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

Database IDs

• MDL Number: MFCD01570636
• PubChem SID: 162070100
• PubChem CID: 2779406

CALCULATED PROPERTIES

• Polarizability: 31.092518 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.637045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3311297
• LogD (pH = 7.4): 0.3312521
• Log P: 0.33125368
• Molar Refractivity: 83.6416 cm^3