{[4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine

• ChemBase ID: 117032
• Molecular Formular: C10H11BrN4
• Molecular Mass: 267.12514
• Monoisotopic Mass: 266.01670837
• SMILES: n1(c(nnc1)CNC)c1ccc(cc1)Br
• Canonical SMILES: CNCc1nncn1c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrN4/c1-12-6-10-14-13-7-15(10)9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3
• InChIKey: BJDKLMOAFFCBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• Synonyms: {[4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine dihydrocloride

Database IDs

• PubChem SID: 162107141
• PubChem CID: 52903775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7085942
• LogD (pH = 7.4): 0.013945662
• Log P: 0.5212
• Molar Refractivity: 74.4204 cm^3
• Polarizability: 24.482275 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.234

Product Information

• Purity: 95%
• Salt Data: 2 HCl