1-tert-butyl-5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 334749
• Molecular Formular: C12H17ClN4
• Molecular Mass: 252.74318
• Monoisotopic Mass: 252.11417424
• SMILES: c1(n(nc(n1)C)C(C)(C)C)c1n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)c1nc(nn1C(C)(C)C)C)C
• InChI: InChI=1S/C12H17ClN4/c1-8-14-11(17(15-8)12(2,3)4)10-6-9(13)7-16(10)5/h6-7H,1-5H3
• InChIKey: PJIZKQXCLYYQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-tert-butyl-5-(4-chloro-1-methylpyrrol-2-yl)-3-methyl-1,2,4-triazole
• Synonyms: 1-tert-butyl-5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -3.16
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 92.0049 cm^3
• Polarizability: 26.914093 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8509896
• LogD (pH = 7.4): 2.8510215
• Log P: 2.851022