4-(4-chlorophenyl)-3-(ethoxymethyl)-4H-1,2,4-triazole

• ChemBase ID: 399515
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1(c(nnc1)COCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOCc1nncn1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3O/c1-2-16-7-11-14-13-8-15(11)10-5-3-9(12)4-6-10/h3-6,8H,2,7H2,1H3
• InChIKey: NOLXRTRVNGNYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-(ethoxymethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(4-chlorophenyl)-3-(ethoxymethyl)-1,2,4-triazole
• Synonyms: 4-(4-chlorophenyl)-3-(ethoxymethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6857084
• LogD (pH = 7.4): 1.685754
• Log P: 1.6857544
• Molar Refractivity: 74.6701 cm^3
• Polarizability: 24.60614 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.11
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4