5-[(2-aminoethyl)sulfanyl]-1H-1,2,4-triazole dihydrochloride

• ChemBase ID: 143713
• Molecular Formular: C4H10Cl2N4S
• Molecular Mass: 217.12
• Monoisotopic Mass: 216.0003227
• SMILES: c1nc([nH]n1)SCCN.Cl.Cl
• Canonical SMILES: NCCSc1ncn[nH]1.Cl.Cl
• InChI: InChI=1S/C4H8N4S.2ClH/c5-1-2-9-4-6-3-7-8-4;;/h3H,1-2,5H2,(H,6,7,8);2*1H
• InChIKey: WUJXDXIKLVNPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193935
• PubChem SID: 162237930
• PubChem CID: 53398798

CALCULATED PROPERTIES

• Acid pKa: 7.363878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0033214
• LogD (pH = 7.4): -1.8589268
• Log P: -1.6759654
• Molar Refractivity: 39.3047 cm^3
• Polarizability: 14.552397 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): C4H10Cl2N4S

DETAILS

Sigma Aldrich - CBR00641

Other Notes
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Legal Information
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