2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C23H17ClFN3OS — CID 5238166

IUPAC2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClFN3OS/c1-15-2-4-17(5-3-15)22-26-27-23(28(22)20-12-8-18(24)9-13-20)30-14-21(29)16-6-10-19(25)11-7-16/h2-13H,14H2,1H3
InChIKeyVDSJUMACJIIDMQ-UHFFFAOYSA-N
MW437.93 g/mol
LogP6.01
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 5238166) has the molecular formula C23H17ClFN3OS and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID5238166
Molecular FormulaC23H17ClFN3OS
Molecular Weight437.93 g/mol
Exact Mass437.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClFN3OS/c1-15-2-4-17(5-3-15)22-26-27-23(28(22)20-12-8-18(24)9-13-20)30-14-21(29)16-6-10-19(25)11-7-16/h2-13H,14H2,1H3
InChIKeyVDSJUMACJIIDMQ-UHFFFAOYSA-N
XLogP6.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4201527
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 126091969
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 5238166) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is Cc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is VDSJUMACJIIDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3OS/c1-15-2-4-17(5-3-15)22-26-27-23(28(22)20-12-8-18(24)9-13-20)30-14-21(29)16-6-10-19(25)11-7-16/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 437.93 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 5238166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).