1-[3-(propan-2-yl)phenyl]-5-propyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 278804
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(nnn(c1CCC)c1cc(C(C)C)ccc1)C(=O)O
• Canonical SMILES: CCCc1c(nnn1c1cccc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O2/c1-4-6-13-14(15(19)20)16-17-18(13)12-8-5-7-11(9-12)10(2)3/h5,7-10H,4,6H2,1-3H3,(H,19,20)
• InChIKey: HOBOPQGWDSDAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)phenyl]-5-propyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-isopropylphenyl)-5-propyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[3-(propan-2-yl)phenyl]-5-propyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13654555
• PubChem SID: 164334714
• PubChem CID: 43325046

CALCULATED PROPERTIES

• Acid pKa: 2.841573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5282698
• LogD (pH = 7.4): 0.6425968
• Log P: 4.133283
• Molar Refractivity: 78.1264 cm^3
• Polarizability: 29.754436 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%