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

• ChemBase ID: 458648
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: n1(nc(nc1CCn1nnnc1)C(C)C)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1nc(nc1CCn1cnnn1)C(C)C
• InChI: InChI=1S/C16H21N7/c1-4-13-7-5-6-8-14(13)23-15(18-16(19-23)12(2)3)9-10-22-11-17-20-21-22/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: RFTQWYKRSYYBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3389628
• LogD (pH = 7.4): 3.339106
• Log P: 3.339108
• Molar Refractivity: 103.1774 cm^3
• Polarizability: 33.753883 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -4.41
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6