6-methoxy-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-1,3-benzodiazole

• ChemBase ID: 404428
• Molecular Formular: C12H13N5O
• Molecular Mass: 243.26452
• Monoisotopic Mass: 243.11201006
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCn1cnnc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCn1cnnc1
• InChI: InChI=1S/C12H13N5O/c1-18-9-2-3-10-11(6-9)16-12(15-10)4-5-17-7-13-14-8-17/h2-3,6-8H,4-5H2,1H3,(H,15,16)
• InChIKey: LPOZGTUZURJBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-[2-(1,2,4-triazol-4-yl)ethyl]-3H-1,3-benzodiazole
• Synonyms: 6-methoxy-2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51988345
• LogD (pH = 7.4): 0.24619894
• Log P: 0.28123942
• Molar Refractivity: 68.1384 cm^3
• Polarizability: 26.208963 Å^3
• Polar Surface Area: 68.62 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: 0.36
• LOG S: -1.28
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4