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

• ChemBase ID: 265010
• Molecular Formular: C8H9N5S
• Molecular Mass: 207.25556
• Monoisotopic Mass: 207.05786631
• SMILES: n1(c(nnn1)SC)c1cc(N)ccc1
• Canonical SMILES: CSc1nnnn1c1cccc(c1)N
• InChI: InChI=1S/C8H9N5S/c1-14-8-10-11-12-13(8)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3
• InChIKey: AWOZMYKEBAMZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622021
• PubChem SID: 164320920
• PubChem CID: 21294228

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

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%