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

C23H23N7O4 — CID 53063485

IUPAC3-[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
SMILESCCn1c(=O)c(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C23H23N7O4/c1-4-29-22(32)20(27-30(23(29)33)16-7-5-14(2)6-8-16)21-26-19(34-28-21)10-9-18(31)25-17-13-15(3)11-12-24-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,25,31)
InChIKeyMQTUKPVZKRQLEQ-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.05
Rot. Bonds7

About 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

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 (PubChem CID 53063485) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID53063485
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name3-[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
SMILESCCn1c(=O)c(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C23H23N7O4/c1-4-29-22(32)20(27-30(23(29)33)16-7-5-14(2)6-8-16)21-26-19(34-28-21)10-9-18(31)25-17-13-15(3)11-12-24-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,25,31)
InChIKeyMQTUKPVZKRQLEQ-UHFFFAOYSA-N
XLogP2.05
TPSA137.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
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-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)propanamide
CID 53026851
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 3631234
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-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
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
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
N-ethyl-3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 53063515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)nn(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 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?
The InChIKey is MQTUKPVZKRQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-4-29-22(32)20(27-30(23(29)33)16-7-5-14(2)6-8-16)21-26-19(34-28-21)10-9-18(31)25-17-13-15(3)11-12-24-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,24,25,31).
What are the key properties of 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?
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 has a molecular weight of 461.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53063485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).