1-propyl-5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 588250
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(ncnn1CCC)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: CCCn1ncnc1c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C13H14N6/c1-2-7-19-13(15-9-17-19)11-5-3-10(4-6-11)12-14-8-16-18-12/h3-6,8-9H,2,7H2,1H3,(H,14,16,18)
• InChIKey: LOMQMFSBKLIBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-propyl-5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-triazole
• Synonyms: 1-propyl-5-[4-(1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.535738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.47393
• LogD (pH = 7.4): 2.4709795
• Log P: 2.4740877
• Molar Refractivity: 106.7823 cm^3
• Polarizability: 28.166454 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.24
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4