5-[(2-aminoethyl)sulfanyl]-3-methyl-1H-1,2,4-triazole hydrate dihydrochloride

• ChemBase ID: 144286
• Molecular Formular: C5H14Cl2N4OS
• Molecular Mass: 249.16186
• Monoisotopic Mass: 248.02653745
• SMILES: Cc1nc([nH]n1)SCCN.O.Cl.Cl
• Canonical SMILES: NCCSc1[nH]nc(n1)C.O.Cl.Cl
• InChI: InChI=1S/C5H10N4S.2ClH.H2O/c1-4-7-5(9-8-4)10-3-2-6;;;/h2-3,6H2,1H3,(H,7,8,9);2*1H;1H2
• InChIKey: PRKSVLFZXKWSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoethyl)sulfanyl]-3-methyl-1H-1,2,4-triazole hydrate dihydrochloride
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-5-methyl-2H-1,2,4-triazole hydrate dihydrochloride
• Synonyms: 2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]ethanamine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD13193936
• PubChem SID: 162238501
• PubChem CID: 53398930

CALCULATED PROPERTIES

• Acid pKa: 8.285448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6822941
• LogD (pH = 7.4): -1.5155809
• Log P: -0.73761976
• Molar Refractivity: 43.9291 cm^3
• Polarizability: 16.30895 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): C5H14Cl2N4OS

DETAILS

Sigma Aldrich - CBR00987

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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