3-butyl-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 365146
• Molecular Formular: C11H15N3OS
• Molecular Mass: 237.3213
• Monoisotopic Mass: 237.09358312
• SMILES: n1(c(=O)[nH]nc1CCCC)Cc1sccc1
• Canonical SMILES: CCCCc1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C11H15N3OS/c1-2-3-6-10-12-13-11(15)14(10)8-9-5-4-7-16-9/h4-5,7H,2-3,6,8H2,1H3,(H,13,15)
• InChIKey: ZHWVIQYDWIIEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-butyl-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-butyl-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.019878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8908331
• LogD (pH = 7.4): 2.8898828
• Log P: 2.8908453
• Molar Refractivity: 63.3937 cm^3
• Polarizability: 24.24034 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -3.73
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 5