5-(butoxymethyl)-1-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 757058
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(c(ncn1)COCCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCOCc1ncnn1c1cccc(c1)C
• InChI: InChI=1S/C14H19N3O/c1-3-4-8-18-10-14-15-11-16-17(14)13-7-5-6-12(2)9-13/h5-7,9,11H,3-4,8,10H2,1-2H3
• InChIKey: MWPXEVSRLXDTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butoxymethyl)-1-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(butoxymethyl)-1-(3-methylphenyl)-1,2,4-triazole
• Synonyms: 5-(butoxymethyl)-1-(3-methylphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1587985
• LogD (pH = 7.4): 3.1588082
• Log P: 3.1588082
• Molar Refractivity: 73.4027 cm^3
• Polarizability: 28.187197 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -3.96
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6