5-bromo-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]aniline

• ChemBase ID: 266218
• Molecular Formular: C8H8BrN5S
• Molecular Mass: 286.15162
• Monoisotopic Mass: 284.96837828
• SMILES: c1(n(nnn1)C)Sc1c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)Sc1nnnn1C
• InChI: InChI=1S/C8H8BrN5S/c1-14-8(11-12-13-14)15-7-3-2-5(9)4-6(7)10/h2-4H,10H2,1H3
• InChIKey: UYWGGGQHYYUZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132299
• PubChem SID: 164322128
• PubChem CID: 28401538

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1654131
• LogD (pH = 7.4): 2.1655362
• Log P: 2.1655378
• Molar Refractivity: 78.0152 cm^3
• Polarizability: 23.871408 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%