2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

• ChemBase ID: 245110
• Molecular Formular: C22H18N4O2S2
• Molecular Mass: 434.53392
• Monoisotopic Mass: 434.08711784
• SMILES: n1(c(nnc1SCC(=O)N1c2c(Sc3c1cccc3)cccc2)c1occc1)CC
• Canonical SMILES: CCn1c(SCC(=O)N2c3ccccc3Sc3c2cccc3)nnc1c1ccco1
• InChI: InChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3
• InChIKey: ASZRHXKUEMHBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one
• IUPAC Traditional name: 2-{[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl}-1-(phenothiazin-10-yl)ethanone
• Synonyms: 2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(10H-phenothiazin-10-yl)ethan-1-one

Database IDs

• MDL Number: MFCD04210733
• PubChem SID: 164301020
• PubChem CID: 1319471

CALCULATED PROPERTIES

• Acid pKa: 13.172913
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2107663
• LogD (pH = 7.4): 4.210771
• Log P: 4.2107716
• Molar Refractivity: 132.6281 cm^3
• Polarizability: 46.449482 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%