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

• ChemBase ID: 124335
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1c(nn(c1)CCc1ccccc1)Br
• Canonical SMILES: Brc1ncn(n1)CCc1ccccc1
• InChI: InChI=1S/C10H10BrN3/c11-10-12-8-14(13-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: VIUXHHYWIJPKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 3-bromo-1-phenethyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162218688
• PubChem CID: 49652018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7863219
• LogD (pH = 7.4): 2.7863235
• Log P: 2.7863238
• Molar Refractivity: 71.6006 cm^3
• Polarizability: 22.287737 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true