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

• ChemBase ID: 266785
• Molecular Formular: C9H9ClN4S
• Molecular Mass: 240.71256
• Monoisotopic Mass: 240.02364499
• SMILES: c1(n(cnn1)C)Sc1c(cc(N)cc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Sc1nncn1C
• InChI: InChI=1S/C9H9ClN4S/c1-14-5-12-13-9(14)15-8-3-2-6(11)4-7(8)10/h2-5H,11H2,1H3
• InChIKey: CZSCDROOJNZEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132379
• PubChem SID: 164322695
• PubChem CID: 28401632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7652557
• LogD (pH = 7.4): 1.7661076
• Log P: 1.7661184
• Molar Refractivity: 65.7883 cm^3
• Polarizability: 23.72461 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%