3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide

C22H17ClF2N6O4 — CID 53063573

IUPAC3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
SMILESCCn1c(=O)c(-c2noc(CCC(=O)Nc3ccc(F)cc3F)n2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H17ClF2N6O4/c1-2-30-21(33)19(28-31(22(30)34)14-6-3-12(23)4-7-14)20-27-18(35-29-20)10-9-17(32)26-16-8-5-13(24)11-15(16)25/h3-8,11H,2,9-10H2,1H3,(H,26,32)
InChIKeyWQEVENUYFLJQMS-UHFFFAOYSA-N
MW502.87 g/mol
LogP2.97
Rot. Bonds7

About 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide

3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 53063573) has the molecular formula C22H17ClF2N6O4 and a molecular weight of 502.87 g/mol. Its IUPAC name is 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
PubChem CID53063573
Molecular FormulaC22H17ClF2N6O4
Molecular Weight502.87 g/mol
Exact Mass502.10
IUPAC Name3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
SMILESCCn1c(=O)c(-c2noc(CCC(=O)Nc3ccc(F)cc3F)n2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H17ClF2N6O4/c1-2-30-21(33)19(28-31(22(30)34)14-6-3-12(23)4-7-14)20-27-18(35-29-20)10-9-17(32)26-16-8-5-13(24)11-15(16)25/h3-8,11H,2,9-10H2,1H3,(H,26,32)
InChIKeyWQEVENUYFLJQMS-UHFFFAOYSA-N
XLogP2.97
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005644
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-ethylphenyl)propanamide
CID 53063595
N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 53005673
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005645
3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 53063485
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 53063563
N-(2-fluorophenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005657
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 53063553
3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide
CID 53026804
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
CID 100757698
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 53005675
N-(2-ethylphenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53026766

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide (CID 53063573) is 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide is CCn1c(=O)c(-c2noc(CCC(=O)Nc3ccc(F)cc3F)n2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is WQEVENUYFLJQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O4/c1-2-30-21(33)19(28-31(22(30)34)14-6-3-12(23)4-7-14)20-27-18(35-29-20)10-9-17(32)26-16-8-5-13(24)11-15(16)25/h3-8,11H,2,9-10H2,1H3,(H,26,32).
What are the key properties of 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide?
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 502.87 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 53063573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).