5-(6-chloro-2H-chromen-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 731292
• Molecular Formular: C15H14ClN3O2
• Molecular Mass: 303.74356
• Monoisotopic Mass: 303.07745438
• SMILES: n1c(C2=Cc3c(OC2)ccc(c3)Cl)[nH]nc1C1COCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H14ClN3O2/c16-12-1-2-13-10(6-12)5-11(8-21-13)15-17-14(18-19-15)9-3-4-20-7-9/h1-2,5-6,9H,3-4,7-8H2,(H,17,18,19)
• InChIKey: ZGCGVLCKFUFACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloro-2H-chromen-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(6-chloro-2H-chromen-3-yl)-5-(oxolan-3-yl)-2H-1,2,4-triazole
• Synonyms: 5-(6-chloro-2H-chromen-3-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0760794
• LogD (pH = 7.4): 3.0589383
• Log P: 3.0763435
• Molar Refractivity: 81.535 cm^3
• Polarizability: 30.37144 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.94
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2