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

• ChemBase ID: 271883
• Molecular Formular: C7H13ClN4S
• Molecular Mass: 220.72292
• Monoisotopic Mass: 220.05494512
• SMILES: n1(c(nnc1CCN)S)C1CC1.Cl
• Canonical SMILES: NCCc1nnc(n1C1CC1)S.Cl
• InChI: InChI=1S/C7H12N4S.ClH/c8-4-3-6-9-10-7(12)11(6)5-1-2-5;/h5H,1-4,8H2,(H,10,12);1H
• InChIKey: RHCQBSAEZGOVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089445
• PubChem SID: 164327793
• PubChem CID: 50988724

CALCULATED PROPERTIES

• Acid pKa: 7.6979537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5570648
• LogD (pH = 7.4): -0.9317083
• Log P: -0.5424972
• Molar Refractivity: 51.3198 cm^3
• Polarizability: 19.18849 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): -0.461

Product Information

• Purity: 95%