N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 497515
• Molecular Formular: C19H20N4OS2
• Molecular Mass: 384.5183
• Monoisotopic Mass: 384.10785328
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccs2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C19H20N4OS2/c1-3-9-23-17(12-20-18(24)16-8-5-10-25-16)21-22-19(23)26-13-15-7-4-6-14(2)11-15/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,24)
• InChIKey: ZNEBLDULNILWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.080645
• LogD (pH = 7.4): 4.0806704
• Log P: 4.080671
• Molar Refractivity: 110.0282 cm^3
• Polarizability: 40.75445 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: 2.68
• LOG S: -6.37
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8