3-hydrazinyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine hydrochloride

• ChemBase ID: 41857
• Molecular Formular: C3H6ClF3N6
• Molecular Mass: 218.5681496
• Monoisotopic Mass: 218.02945656
• SMILES: c1(nnc(n1N)C(F)(F)F)NN.Cl
• Canonical SMILES: NNc1nnc(n1N)C(F)(F)F.Cl
• InChI: InChI=1S/C3H5F3N6.ClH/c4-3(5,6)1-10-11-2(9-7)12(1)8;/h7-8H2,(H,9,11);1H
• InChIKey: VXAMLTJFGCYFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine hydrochloride
• IUPAC Traditional name: 3-hydrazinyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine hydrochloride
• Synonyms: 3-Hydrazino-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD08056644
• PubChem SID: 162046620
• PubChem CID: 18526019

CALCULATED PROPERTIES

• Acid pKa: 16.874355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7555352
• LogD (pH = 7.4): -0.7467402
• Log P: -0.7399889
• Molar Refractivity: 39.7547 cm^3
• Polarizability: 11.72251 Å^3
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%