1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 235096
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1cnn(c1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCn1cncn1
• InChI: InChI=1S/C10H11N3/c1-2-4-10(5-3-1)6-7-13-9-11-8-12-13/h1-5,8-9H,6-7H2
• InChIKey: PCEHODQNBILIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 1-(2-phenylethyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD18889683
• PubChem SID: 164291006
• PubChem CID: 369628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.727477
• LogD (pH = 7.4): 1.7277175
• Log P: 1.7277205
• Molar Refractivity: 63.5031 cm^3
• Polarizability: 19.372341 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%