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

• ChemBase ID: 270460
• Molecular Formular: C4H9ClN4S
• Molecular Mass: 180.65906
• Monoisotopic Mass: 180.02364499
• SMILES: n1(c(nnc1CN)S)C.Cl
• Canonical SMILES: Cn1c(CN)nnc1S.Cl
• InChI: InChI=1S/C4H8N4S.ClH/c1-8-3(2-5)6-7-4(8)9;/h2,5H2,1H3,(H,7,9);1H
• InChIKey: POWPLXBOAYIQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480396
• PubChem SID: 164326370
• PubChem CID: 50988494

CALCULATED PROPERTIES

• Acid pKa: 7.3107667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8670402
• LogD (pH = 7.4): -1.374418
• Log P: -1.3192325
• Molar Refractivity: 39.4092 cm^3
• Polarizability: 14.480842 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -1.154

Product Information

• Purity: 95%