3-hydrazinyl-5-methyl-4H-1,2,4-triazol-4-amine hydrochloride

• ChemBase ID: 42555
• Molecular Formular: C3H9ClN6
• Molecular Mass: 164.59676
• Monoisotopic Mass: 164.057722
• SMILES: n1(c(nnc1C)NN)N.Cl
• Canonical SMILES: Cc1nnc(n1N)NN.Cl
• InChI: InChI=1S/C3H8N6.ClH/c1-2-7-8-3(6-4)9(2)5;/h4-5H2,1H3,(H,6,8);1H
• InChIKey: CFGXZSUQSDATNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-5-methyl-4H-1,2,4-triazol-4-amine hydrochloride
• IUPAC Traditional name: 3-hydrazinyl-5-methyl-1,2,4-triazol-4-amine hydrochloride
• Synonyms: 3-Hydrazino-5-methyl-4H-1,2,4-triazol-4-ylamine hydrochloride

Database IDs

• CAS Number: 59545-76-5
• MDL Number: MFCD00205268
• PubChem SID: 162047318
• PubChem CID: 19021715

CALCULATED PROPERTIES

• Acid pKa: 17.562046
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8841258
• LogD (pH = 7.4): -1.872468
• Log P: -1.8723176
• Molar Refractivity: 38.7445 cm^3
• Polarizability: 11.813569 Å^3
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 218 °C; 217-218°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%