5-(3-tert-butyl-5-chloro-4H-1,2,4-triazol-4-yl)quinoline

• ChemBase ID: 284791
• Molecular Formular: C15H15ClN4
• Molecular Mass: 286.7594
• Monoisotopic Mass: 286.09852418
• SMILES: n1(c(nnc1Cl)C(C)(C)C)c1c2c(nccc2)ccc1
• Canonical SMILES: Clc1nnc(n1c1cccc2c1cccn2)C(C)(C)C
• InChI: InChI=1S/C15H15ClN4/c1-15(2,3)13-18-19-14(16)20(13)12-8-4-7-11-10(12)6-5-9-17-11/h4-9H,1-3H3
• InChIKey: MHHDKRPVGVDSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-tert-butyl-5-chloro-4H-1,2,4-triazol-4-yl)quinoline
• IUPAC Traditional name: 5-(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)quinoline
• Synonyms: 5-(3-tert-butyl-5-chloro-4H-1,2,4-triazol-4-yl)quinoline

Database IDs

• MDL Number: MFCD20731150
• PubChem SID: 180670322
• PubChem CID: 56828346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2427266
• LogD (pH = 7.4): 3.2685597
• Log P: 3.2689
• Molar Refractivity: 91.3129 cm^3
• Polarizability: 32.41723 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.236

Product Information

• Purity: 95%