N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide

C22H19ClN6O4 — CID 50776425

IUPACN-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCCc3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-2-28-21(31)17(26-29(22(28)32)16-6-4-3-5-7-16)18-25-20(33-27-18)19(30)24-13-12-14-8-10-15(23)11-9-14/h3-11H,2,12-13H2,1H3,(H,24,30)
InChIKeyNBLGRBPLFADBKR-UHFFFAOYSA-N
MW466.89 g/mol
LogP2.09
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50776425) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID50776425
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCCc3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-2-28-21(31)17(26-29(22(28)32)16-6-4-3-5-7-16)18-25-20(33-27-18)19(30)24-13-12-14-8-10-15(23)11-9-14/h3-11H,2,12-13H2,1H3,(H,24,30)
InChIKeyNBLGRBPLFADBKR-UHFFFAOYSA-N
XLogP2.09
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776592
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776388
N-[2-(cyclohexen-1-yl)ethyl]-3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxamide
CID 50776284
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[(2R)-4-phenylbutan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 94074429
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(4-phenylbutan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 50776457
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776420
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776334
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-[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
6-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-phenyl-4-propyl-1,2,4-triazine-3,5-dione
CID 2822554
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074544
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide (CID 50776425) is N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide is CCn1c(=O)c(-c2noc(C(=O)NCCc3ccc(Cl)cc3)n2)nn(-c2ccccc2)c1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NBLGRBPLFADBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4/c1-2-28-21(31)17(26-29(22(28)32)16-6-4-3-5-7-16)18-25-20(33-27-18)19(30)24-13-12-14-8-10-15(23)11-9-14/h3-11H,2,12-13H2,1H3,(H,24,30).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50776425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).