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

• ChemBase ID: 59231
• Molecular Formular: C3H6ClN5
• Molecular Mass: 147.56624
• Monoisotopic Mass: 147.0311729
• SMILES: n1(c(nc(n1)Cl)NN)C
• Canonical SMILES: Cn1nc(nc1NN)Cl
• InChI: InChI=1S/C3H6ClN5/c1-9-3(7-5)6-2(4)8-9/h5H2,1H3,(H,6,7,8)
• InChIKey: SBXDCYZJZQXOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064592
• PubChem SID: 162063994
• PubChem CID: 51342195

CALCULATED PROPERTIES

• Acid pKa: 18.699839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67275953
• LogD (pH = 7.4): 0.6986884
• Log P: 0.6990292
• Molar Refractivity: 48.8141 cm^3
• Polarizability: 12.735357 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false