5-[(2-aminoethyl)sulfanyl]-1-methyl-1H-1,2,3,4-tetrazole hydrochloride

• ChemBase ID: 143755
• Molecular Formular: C4H10ClN5S
• Molecular Mass: 195.6737
• Monoisotopic Mass: 195.03454403
• SMILES: Cn1c(nnn1)SCCN.Cl
• Canonical SMILES: NCCSc1nnnn1C.Cl
• InChI: InChI=1S/C4H9N5S.ClH/c1-9-4(6-7-8-9)10-3-2-5;/h2-3,5H2,1H3;1H
• InChIKey: GJRXRCHMBVOGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoethyl)sulfanyl]-1-methyl-1H-1,2,3,4-tetrazole hydrochloride
• IUPAC Traditional name: 5-[(2-aminoethyl)sulfanyl]-1-methyl-1,2,3,4-tetrazole hydrochloride
• Synonyms: 2-[(1-Methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD13193876
• PubChem SID: 162237972
• PubChem CID: 53398857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3701842
• LogD (pH = 7.4): -2.3638082
• Log P: -0.39149037
• Molar Refractivity: 53.9198 cm^3
• Polarizability: 15.488941 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H10ClN5S

DETAILS

Sigma Aldrich - CBR00786

Other Notes
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