[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H23FN4O3S — CID 4857753

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(C(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c(C)n1C
InChIInChI=1S/C25H23FN4O3S/c1-16-13-20(17(2)29(16)3)22(31)14-33-23(32)15-34-25-28-27-24(19-11-7-8-12-21(19)26)30(25)18-9-5-4-6-10-18/h4-13H,14-15H2,1-3H3
InChIKeyLUXXEAONEUOTMC-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.55
Rot. Bonds8

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4857753) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4857753
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(C(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c(C)n1C
InChIInChI=1S/C25H23FN4O3S/c1-16-13-20(17(2)29(16)3)22(31)14-33-23(32)15-34-25-28-27-24(19-11-7-8-12-21(19)26)30(25)18-9-5-4-6-10-18/h4-13H,14-15H2,1-3H3
InChIKeyLUXXEAONEUOTMC-UHFFFAOYSA-N
XLogP4.55
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088355
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42408180
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 29353631
(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55634506
[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 26539160
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
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2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
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[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30116703
2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30067194
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4857753) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1cc(C(=O)COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LUXXEAONEUOTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-16-13-20(17(2)29(16)3)22(31)14-33-23(32)15-34-25-28-27-24(19-11-7-8-12-21(19)26)30(25)18-9-5-4-6-10-18/h4-13H,14-15H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 478.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 4857753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).