5-ethyl-3-methyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 274911
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: n1c(n[nH]c1CC)C.Cl
• Canonical SMILES: CCc1[nH]nc(n1)C.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-3-5-6-4(2)7-8-5;/h3H2,1-2H3,(H,6,7,8);1H
• InChIKey: XKFNTSVSEQAMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methyl-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3-ethyl-5-methyl-2H-1,2,4-triazole hydrochloride
• Synonyms: 5-ethyl-3-methyl-1H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD18839017
• PubChem SID: 164330821
• PubChem CID: 54593423

CALCULATED PROPERTIES

• Acid pKa: 12.290415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0054783
• LogD (pH = 7.4): 1.0065235
• Log P: 1.0065424
• Molar Refractivity: 32.6115 cm^3
• Polarizability: 11.628626 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%