3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 618248
• Molecular Formular: C15H14FN5OS
• Molecular Mass: 331.3679632
• Monoisotopic Mass: 331.09030931
• SMILES: c1([nH]c(nn1)NC(=O)NCc1sc(cc1)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NCc1ccc(s1)C
• InChI: InChI=1S/C15H14FN5OS/c1-9-6-7-10(23-9)8-17-15(22)19-14-18-13(20-21-14)11-4-2-3-5-12(11)16/h2-7H,8H2,1H3,(H3,17,18,19,20,21,22)
• InChIKey: MDPDBLBGZIHCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
• Synonyms: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-N'-[(5-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1517625
• LogD (pH = 7.4): 2.887608
• Log P: 3.1571026
• Molar Refractivity: 99.0155 cm^3
• Polarizability: 32.291096 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.354156

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.54
• LOG S: -4.64
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4