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

• ChemBase ID: 266167
• Molecular Formular: C9H9BrN4
• Molecular Mass: 253.09856
• Monoisotopic Mass: 252.00105831
• SMILES: n1c(nn(c1)Cc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)Cn1cnc(n1)N
• InChI: InChI=1S/C9H9BrN4/c10-8-3-1-7(2-4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
• InChIKey: JXKBLVJNRQHKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12766726
• PubChem SID: 164322077
• PubChem CID: 45032910

CALCULATED PROPERTIES

• Acid pKa: 15.365425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.057453
• LogD (pH = 7.4): 2.0576692
• Log P: 2.057672
• Molar Refractivity: 71.0173 cm^3
• Polarizability: 21.590994 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%