1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 552134
• Molecular Formular: C14H15ClN6O
• Molecular Mass: 318.7615
• Monoisotopic Mass: 318.09958681
• SMILES: c1(n(nc(n1)C(C)C)c1cc(ccc1OC)Cl)c1ncn[nH]1
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1ncn[nH]1)C(C)C)Cl
• InChI: InChI=1S/C14H15ClN6O/c1-8(2)12-18-14(13-16-7-17-19-13)21(20-12)10-6-9(15)4-5-11(10)22-3/h4-8H,1-3H3,(H,16,17,19)
• InChIKey: NYQRDGYLNLICNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-3-isopropyl-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazole
• Synonyms: 2-(5-chloro-2-methoxyphenyl)-5-isopropyl-2H,2'H-3,3'-bi-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Polarizability: 31.922201 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.952015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.402672
• LogD (pH = 7.4): 2.8699002
• Log P: 3.4173179
• Molar Refractivity: 106.6161 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -4.63