4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione

C25H24N6O4 — CID 50776440

IUPAC4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione
SMILESCCn1c(=O)c(-c2noc(C(=O)N3CCC(c4ccccc4)C3)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C25H24N6O4/c1-3-30-23(32)20(27-31(25(30)34)19-11-9-16(2)10-12-19)21-26-22(35-28-21)24(33)29-14-13-18(15-29)17-7-5-4-6-8-17/h4-12,18H,3,13-15H2,1-2H3
InChIKeyAYDVDCOZQYXFMJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.40
Rot. Bonds5

About 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione

4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione (PubChem CID 50776440) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione
PubChem CID50776440
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione
SMILESCCn1c(=O)c(-c2noc(C(=O)N3CCC(c4ccccc4)C3)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C25H24N6O4/c1-3-30-23(32)20(27-31(25(30)34)19-11-9-16(2)10-12-19)21-26-22(35-28-21)24(33)29-14-13-18(15-29)17-7-5-4-6-8-17/h4-12,18H,3,13-15H2,1-2H3
InChIKeyAYDVDCOZQYXFMJ-UHFFFAOYSA-N
XLogP2.40
TPSA116.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

ethyl (3R)-1-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carbonyl]piperidine-3-carboxylate
CID 94074288
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-[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
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-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
[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 86874602
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
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074573
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776252
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
3-[2-(3-methylphenyl)-4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213944

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione (CID 50776440) is 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione is CCn1c(=O)c(-c2noc(C(=O)N3CCC(c4ccccc4)C3)n2)nn(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is AYDVDCOZQYXFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-30-23(32)20(27-31(25(30)34)19-11-9-16(2)10-12-19)21-26-22(35-28-21)24(33)29-14-13-18(15-29)17-7-5-4-6-8-17/h4-12,18H,3,13-15H2,1-2H3.
What are the key properties of 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione?
4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 472.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 50776440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).