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

• ChemBase ID: 279192
• Molecular Formular: C6H13ClN4S
• Molecular Mass: 208.71222
• Monoisotopic Mass: 208.05494512
• SMILES: n1(c(nnc1CC)S)CCN.Cl
• Canonical SMILES: NCCn1c(S)nnc1CC.Cl
• InChI: InChI=1S/C6H12N4S.ClH/c1-2-5-8-9-6(11)10(5)4-3-7;/h2-4,7H2,1H3,(H,9,11);1H
• InChIKey: ASEKWGLAAXTHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233620
• PubChem SID: 164335102
• PubChem CID: 54595186

CALCULATED PROPERTIES

• Acid pKa: 7.939604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.609182
• LogD (pH = 7.4): -0.9785159
• Log P: -0.43557718
• Molar Refractivity: 48.6262 cm^3
• Polarizability: 18.073338 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -0.061

Product Information

• Purity: 95%