2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 558634
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: n1n(nnc1c1ccc(cc1)OCC=C)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N7O/c1-2-12-27-16-10-8-15(9-11-16)19-23-25-26(24-19)13-17-20-18(22-21-17)14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,20,21,22)
• InChIKey: HDEQIURBMACAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 2-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazole
• Synonyms: 5-[4-(allyloxy)phenyl]-2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.517102
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.639428
• LogD (pH = 7.4): 4.6088204
• Log P: 4.639849
• Molar Refractivity: 136.4743 cm^3
• Polarizability: 39.168118 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.82
• LOG S: -5.08
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7