1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H14BrF2N3OS — CID 2418926

IUPAC1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1Br
InChIInChI=1S/C22H14BrF2N3OS/c23-17-9-5-4-8-16(17)20(29)13-30-22-27-26-21(14-6-2-1-3-7-14)28(22)19-11-10-15(24)12-18(19)25/h1-12H,13H2
InChIKeyJMCPNDHTUXVFNK-UHFFFAOYSA-N
MW486.34 g/mol
LogP5.95
Rot. Bonds6

About 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2418926) has the molecular formula C22H14BrF2N3OS and a molecular weight of 486.34 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2418926
Molecular FormulaC22H14BrF2N3OS
Molecular Weight486.34 g/mol
Exact Mass485.00
IUPAC Name1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1Br
InChIInChI=1S/C22H14BrF2N3OS/c23-17-9-5-4-8-16(17)20(29)13-30-22-27-26-21(14-6-2-1-3-7-14)28(22)19-11-10-15(24)12-18(19)25/h1-12H,13H2
InChIKeyJMCPNDHTUXVFNK-UHFFFAOYSA-N
XLogP5.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2161843
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2588962
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3913682
3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2482368
N-(tert-butylcarbamoyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2420013
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 5036705
1-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2411433
2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4636889
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2469543
N-(3-cyanophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4854146
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8873789

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2418926) is 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JMCPNDHTUXVFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF2N3OS/c23-17-9-5-4-8-16(17)20(29)13-30-22-27-26-21(14-6-2-1-3-7-14)28(22)19-11-10-15(24)12-18(19)25/h1-12H,13H2.
What are the key properties of 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 486.34 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2418926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).