1-benzyl-3-bromo-1H-1,2,4-triazole

• ChemBase ID: 124334
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1c(nn(c1)Cc1ccccc1)Br
• Canonical SMILES: Brc1ncn(n1)Cc1ccccc1
• InChI: InChI=1S/C9H8BrN3/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: RWPPUFZGOREGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromo-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-3-bromo-1,2,4-triazole
• Synonyms: 1-benzyl-3-bromo-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162218687
• PubChem CID: 49652017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4976606
• LogD (pH = 7.4): 2.4976625
• Log P: 2.4976625
• Molar Refractivity: 66.8456 cm^3
• Polarizability: 20.540903 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true