3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 622743
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: n1c(onc1CNC(=O)CCc1n(cnn1)C)c1sccc1
• Canonical SMILES: O=C(CCc1nncn1C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C13H14N6O2S/c1-19-8-15-17-11(19)4-5-12(20)14-7-10-16-13(21-18-10)9-3-2-6-22-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,20)
• InChIKey: IZFKIDJQYZIRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• Synonyms: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.56419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0956906
• LogD (pH = 7.4): 0.09585945
• Log P: 0.095864356
• Molar Refractivity: 92.9095 cm^3
• Polarizability: 30.375553 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.08
• LOG S: -2.76
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6