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

• ChemBase ID: 270459
• Molecular Formular: C5H11ClN4S
• Molecular Mass: 194.68564
• Monoisotopic Mass: 194.03929505
• SMILES: n1(c(nnc1CN)S)CC.Cl
• Canonical SMILES: NCc1nnc(n1CC)S.Cl
• InChI: InChI=1S/C5H10N4S.ClH/c1-2-9-4(3-6)7-8-5(9)10;/h2-3,6H2,1H3,(H,8,10);1H
• InChIKey: HQMJYSZKFVENTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480395
• PubChem SID: 164326369
• PubChem CID: 50988231

CALCULATED PROPERTIES

• Acid pKa: 7.397284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5733693
• LogD (pH = 7.4): -1.0383382
• Log P: -0.9499919
• Molar Refractivity: 44.1578 cm^3
• Polarizability: 16.313751 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): -0.625

Product Information

• Purity: 95%