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

• ChemBase ID: 270837
• Molecular Formular: C6H13ClN4S
• Molecular Mass: 208.71222
• Monoisotopic Mass: 208.05494512
• SMILES: n1(c(nnc1CN)S)C(C)C.Cl
• Canonical SMILES: NCc1nnc(n1C(C)C)S.Cl
• InChI: InChI=1S/C6H12N4S.ClH/c1-4(2)10-5(3-7)8-9-6(10)11;/h4H,3,7H2,1-2H3,(H,9,11);1H
• InChIKey: OTSIDEDQKBJKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977001
• PubChem SID: 164326747
• PubChem CID: 50988093

CALCULATED PROPERTIES

• Acid pKa: 7.461925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2017066
• LogD (pH = 7.4): -0.6380531
• Log P: -0.52243984
• Molar Refractivity: 48.5766 cm^3
• Polarizability: 18.149096 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -0.316

Product Information

• Purity: 95%