3-bromo-5-hydrazinyl-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 309387
• Molecular Formular: C3H6BrN5
• Molecular Mass: 192.01724
• Monoisotopic Mass: 190.98065722
• SMILES: n1c(n(nc1Br)C)NN
• Canonical SMILES: Cn1nc(nc1NN)Br
• InChI: InChI=1S/C3H6BrN5/c1-9-3(7-5)6-2(4)8-9/h5H2,1H3,(H,6,7,8)
• InChIKey: LNUUAIXKGVBAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-hydrazinyl-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-hydrazinyl-1-methyl-1,2,4-triazole
• Synonyms: 3-bromo-5-hydrazino-1-methyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 1243250-18-1
• MDL Number: MFCD02656609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82273763
• LogD (pH = 7.4): 0.84874016
• Log P: 0.849082
• Molar Refractivity: 51.413 cm^3
• Polarizability: 13.818332 Å^3
• Polar Surface Area: 68.76 Å^2