3-methyl-5-(naphthalen-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 264390
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: n1c([nH]nc1C)c1cc2c(cc1)cccc2
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H11N3/c1-9-14-13(16-15-9)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,14,15,16)
• InChIKey: TWZNFMUOTKLUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(naphthalen-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-(naphthalen-2-yl)-1H-1,2,4-triazole
• Synonyms: 3-methyl-5-(naphthalen-2-yl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11215067
• PubChem SID: 164320300
• PubChem CID: 43166775

CALCULATED PROPERTIES

• Acid pKa: 11.419599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2016726
• LogD (pH = 7.4): 3.2017403
• Log P: 3.201782
• Molar Refractivity: 75.0957 cm^3
• Polarizability: 25.88273 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.26

Product Information

• Purity: 95%