1-{[4-(1-ethyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 390502
• Molecular Formular: C12H13N7
• Molecular Mass: 255.27852
• Monoisotopic Mass: 255.12324345
• SMILES: n1nn(cn1)Cc1ccc(c2ncnn2CC)cc1
• Canonical SMILES: CCn1ncnc1c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C12H13N7/c1-2-19-12(13-8-15-19)11-5-3-10(4-6-11)7-18-9-14-16-17-18/h3-6,8-9H,2,7H2,1H3
• InChIKey: LHCBGYOGDDPUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1-ethyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methyl}-1,2,3,4-tetrazole
• Synonyms: 1-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)benzyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2000128
• LogD (pH = 7.4): 1.2001023
• Log P: 1.2001034
• Molar Refractivity: 106.0749 cm^3
• Polarizability: 26.5488 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -2.13
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4