5-(2-aminoethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol hydrochloride

• ChemBase ID: 270996
• Molecular Formular: C6H13ClN4S
• Molecular Mass: 208.71222
• Monoisotopic Mass: 208.05494512
• SMILES: n1(c(nnc1CCN)S)CC.Cl
• Canonical SMILES: NCCc1nnc(n1CC)S.Cl
• InChI: InChI=1S/C6H12N4S.ClH/c1-2-10-5(3-4-7)8-9-6(10)11;/h2-4,7H2,1H3,(H,9,11);1H
• InChIKey: IIHJCCPGNJRZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol hydrochloride
• IUPAC Traditional name: 5-(2-aminoethyl)-4-ethyl-1,2,4-triazole-3-thiol hydrochloride
• Synonyms: 5-(2-aminoethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol hydrochloride

Database IDs

• MDL Number: MFCD17977048
• PubChem SID: 164326906
• PubChem CID: 50988230

CALCULATED PROPERTIES

• Acid pKa: 7.7583647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7120745
• LogD (pH = 7.4): -1.0805988
• Log P: -0.65277034
• Molar Refractivity: 48.8572 cm^3
• Polarizability: 18.073132 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.516

Product Information

• Purity: 95%