5-[(2-aminoethyl)sulfanyl]-1H-1,2,3-triazole hydrochloride

• ChemBase ID: 144384
• Molecular Formular: C4H9ClN4S
• Molecular Mass: 180.65906
• Monoisotopic Mass: 180.02364499
• SMILES: c1c([nH]nn1)SCCN.Cl
• Canonical SMILES: NCCSc1cnn[nH]1.Cl
• InChI: InChI=1S/C4H8N4S.ClH/c5-1-2-9-4-3-6-8-7-4;/h3H,1-2,5H2,(H,6,7,8);1H
• InChIKey: MNQXLDVYTVNYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoethyl)sulfanyl]-1H-1,2,3-triazole hydrochloride
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfanyl]-3H-1,2,3-triazole hydrochloride
• Synonyms: 2-(1H-1,2,3-Triazol-5-ylthio)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD18428093
• PubChem SID: 162238599
• PubChem CID: 53398948

CALCULATED PROPERTIES

• Acid pKa: 7.519519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3311107
• LogD (pH = 7.4): -2.1962059
• Log P: -1.8968915
• Molar Refractivity: 38.2676 cm^3
• Polarizability: 14.546017 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H9ClN4S

DETAILS

Sigma Aldrich - CBR01009

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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Legal Information
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