3-bromo-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 309301
• Molecular Formular: C4H7BrN4
• Molecular Mass: 191.02918
• Monoisotopic Mass: 189.98540824
• SMILES: n1c([nH]nc1Br)N(C)C
• Canonical SMILES: CN(c1[nH]nc(n1)Br)C
• InChI: InChI=1S/C4H7BrN4/c1-9(2)4-6-3(5)7-8-4/h1-2H3,(H,6,7,8)
• InChIKey: OWKPLCCVKXABQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-bromo-N,N-dimethyl-2H-1,2,4-triazol-3-amine
• Synonyms: 3-bromo-N,N-dimethyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 1243250-05-6
• MDL Number: MFCD17078860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4393795
• LogD (pH = 7.4): 1.2837582
• Log P: 1.4418072
• Molar Refractivity: 40.9189 cm^3
• Polarizability: 14.240067 Å^3
• Polar Surface Area: 44.81 Å^2