4-(2,3-dichlorophenyl)-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole

• ChemBase ID: 470634
• Molecular Formular: C13H13Cl2N3O
• Molecular Mass: 298.16782
• Monoisotopic Mass: 297.04356741
• SMILES: c1(nnn(c1)C[C@H]1OCCC1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1Cl)c1nnn(c1)C[C@@H]1CCCO1
• InChI: InChI=1S/C13H13Cl2N3O/c14-11-5-1-4-10(13(11)15)12-8-18(17-16-12)7-9-3-2-6-19-9/h1,4-5,8-9H,2-3,6-7H2/t9-/m0/s1
• InChIKey: URVFNRUXYFQTAV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dichlorophenyl)-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2,3-dichlorophenyl)-1-[(2S)-oxolan-2-ylmethyl]-1,2,3-triazole
• Synonyms: 4-(2,3-dichlorophenyl)-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6799834
• LogD (pH = 7.4): 3.679984
• Log P: 3.679984
• Molar Refractivity: 85.9469 cm^3
• Polarizability: 30.099422 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.34
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3