3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)urea

• ChemBase ID: 379785
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1occc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccco1
• InChI: InChI=1S/C11H15N5O2/c1-3-9-13-10(15-16(9)2)14-11(17)12-7-8-5-4-6-18-8/h4-6H,3,7H2,1-2H3,(H2,12,14,15,17)
• InChIKey: ZECTVNHRGOWRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)urea
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(2-furylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1295329
• LogD (pH = 7.4): 1.1295118
• Log P: 1.1295335
• Molar Refractivity: 78.589 cm^3
• Polarizability: 24.186636 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.27
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4