(2E)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 696312
• Molecular Formular: C16H22N4OS2
• Molecular Mass: 350.50208
• Monoisotopic Mass: 350.12350334
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C16H22N4OS2/c1-12(2)11-23-16-19-18-14(20(16)3)8-9-17-15(21)7-6-13-5-4-10-22-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,17,21)/b7-6+
• InChIKey: ZMMSMQACGZXDHS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0980425
• LogD (pH = 7.4): 3.0980995
• Log P: 3.0981002
• Molar Refractivity: 99.401 cm^3
• Polarizability: 36.967987 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -6.25
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7