3-[5-(methylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]aniline hydrochloride

• ChemBase ID: 255201
• Molecular Formular: C8H10ClN5S
• Molecular Mass: 243.7165
• Monoisotopic Mass: 243.03454403
• SMILES: n1(c(nnn1)SC)c1cc(N)ccc1.Cl
• Canonical SMILES: CSc1nnnn1c1cccc(c1)N.Cl
• InChI: InChI=1S/C8H9N5S.ClH/c1-14-8-10-11-12-13(8)7-4-2-3-6(9)5-7;/h2-5H,9H2,1H3;1H
• InChIKey: XVOIDVVNMOPMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]aniline hydrochloride
• IUPAC Traditional name: 3-[5-(methylsulfanyl)-1,2,3,4-tetrazol-1-yl]aniline hydrochloride
• Synonyms: 3-[5-(methylthio)-1H-tetrazol-1-yl]aniline hydrochloride

Database IDs

• MDL Number: MFCD09971479
• PubChem SID: 164311111
• PubChem CID: 42950598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4788151
• LogD (pH = 7.4): 1.494014
• Log P: 1.4942113
• Molar Refractivity: 59.9255 cm^3
• Polarizability: 21.716074 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%