5-[(1E)-pent-1-en-1-yl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 337299
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n1(nnnc1/C=C/CCC)c1ccccc1
• Canonical SMILES: CCC/C=C/c1nnnn1c1ccccc1
• InChI: InChI=1S/C12H14N4/c1-2-3-5-10-12-13-14-15-16(12)11-8-6-4-7-9-11/h4-10H,2-3H2,1H3/b10-5+
• InChIKey: KXPUYTNZBIILAI-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-pent-1-en-1-yl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(1E)-pent-1-en-1-yl]-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-[(1E)-pent-1-en-1-yl]-1-phenyl-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2485
• LogD (pH = 7.4): 3.2485
• Log P: 3.2485
• Molar Refractivity: 66.9568 cm^3
• Polarizability: 24.710478 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.83
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4