carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate

C16H14F4N4O5S — CID 154492465

IUPACcarbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCn1c(=O)c(C(=O)OC(N)=O)nn(-c2cc(SCC(F)(F)F)c(C)cc2F)c1=O
InChIInChI=1S/C16H14F4N4O5S/c1-3-23-12(25)11(13(26)29-14(21)27)22-24(15(23)28)9-5-10(7(2)4-8(9)17)30-6-16(18,19)20/h4-5H,3,6H2,1-2H3,(H2,21,27)
InChIKeyMAWDGNIMXYCBGH-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.75
Rot. Bonds5

About carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate

carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 154492465) has the molecular formula C16H14F4N4O5S and a molecular weight of 450.37 g/mol. Its IUPAC name is carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID154492465
Molecular FormulaC16H14F4N4O5S
Molecular Weight450.37 g/mol
Exact Mass450.06
IUPAC Namecarbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCn1c(=O)c(C(=O)OC(N)=O)nn(-c2cc(SCC(F)(F)F)c(C)cc2F)c1=O
InChIInChI=1S/C16H14F4N4O5S/c1-3-23-12(25)11(13(26)29-14(21)27)22-24(15(23)28)9-5-10(7(2)4-8(9)17)30-6-16(18,19)20/h4-5H,3,6H2,1-2H3,(H2,21,27)
InChIKeyMAWDGNIMXYCBGH-UHFFFAOYSA-N
XLogP1.75
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 86644430
4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid
CID 146380875
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
CID 22170959
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
5-chloro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
CID 118949111
4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
CID 123248438
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
CID 118366791
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine
CID 146931168
1-[4-[(2,6-difluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134470328
4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470397

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 154492465) is carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCn1c(=O)c(C(=O)OC(N)=O)nn(-c2cc(SCC(F)(F)F)c(C)cc2F)c1=O.
What is the InChIKey of carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is MAWDGNIMXYCBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O5S/c1-3-23-12(25)11(13(26)29-14(21)27)22-24(15(23)28)9-5-10(7(2)4-8(9)17)30-6-16(18,19)20/h4-5H,3,6H2,1-2H3,(H2,21,27).
What are the key properties of carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 450.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-ethyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 154492465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).