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

• ChemBase ID: 266364
• Molecular Formular: C8H8ClN5S
• Molecular Mass: 241.70062
• Monoisotopic Mass: 241.01889396
• SMILES: c1(n(nnn1)C)Sc1c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)Sc1nnnn1C
• InChI: InChI=1S/C8H8ClN5S/c1-14-8(11-12-13-14)15-7-3-2-5(9)4-6(7)10/h2-4H,10H2,1H3
• InChIKey: MIYSDESIDYVDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132293
• PubChem SID: 164322274
• PubChem CID: 28401532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0007343
• LogD (pH = 7.4): 2.0008287
• Log P: 2.00083
• Molar Refractivity: 75.1972 cm^3
• Polarizability: 22.884909 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%