6-chloro-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 232716
• Molecular Formular: C14H10ClN3O3S
• Molecular Mass: 335.7655
• Monoisotopic Mass: 335.01313988
• SMILES: c12c(=O)c(coc1c(CSc1n(cnn1)C)cc(c2)Cl)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2CSc1nncn1C)Cl
• InChI: InChI=1S/C14H10ClN3O3S/c1-18-7-16-17-14(18)22-6-8-2-10(15)3-11-12(20)9(4-19)5-21-13(8)11/h2-5,7H,6H2,1H3
• InChIKey: PUCIWBGMYCZVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-8-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxochromene-3-carbaldehyde
• Synonyms: 6-chloro-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD04624260
• PubChem SID: 164288626
• PubChem CID: 2400476

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7799388
• LogD (pH = 7.4): 1.7800671
• Log P: 1.7800688
• Molar Refractivity: 86.2035 cm^3
• Polarizability: 31.691736 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.725

Product Information

• Purity: 95%