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

• ChemBase ID: 270994
• Molecular Formular: C7H15ClN4S
• Molecular Mass: 222.7388
• Monoisotopic Mass: 222.07059518
• SMILES: n1(c(nnc1CCN)S)C(C)C.Cl
• Canonical SMILES: NCCc1nnc(n1C(C)C)S.Cl
• InChI: InChI=1S/C7H14N4S.ClH/c1-5(2)11-6(3-4-8)9-10-7(11)12;/h5H,3-4,8H2,1-2H3,(H,10,12);1H
• InChIKey: DAXZXAVUMMZNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977047
• PubChem SID: 164326904
• PubChem CID: 50988091

CALCULATED PROPERTIES

• Acid pKa: 7.832578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.350211
• LogD (pH = 7.4): -0.7155192
• Log P: -0.23895533
• Molar Refractivity: 53.276 cm^3
• Polarizability: 19.909832 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.207

Product Information

• Purity: 95%