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

C23H22N6O4 — CID 53026851

IUPAC3-[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
SMILESCc1ccc(-n2nc(-c3noc(CCC(=O)Nc4ccccc4C)n3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H22N6O4/c1-14-8-10-16(11-9-14)29-23(32)28(3)22(31)20(26-29)21-25-19(33-27-21)13-12-18(30)24-17-7-5-4-6-15(17)2/h4-11H,12-13H2,1-3H3,(H,24,30)
InChIKeyKEASQTZHBNTEOH-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.17
Rot. Bonds6

About 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

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 (PubChem CID 53026851) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID53026851
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name3-[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
SMILESCc1ccc(-n2nc(-c3noc(CCC(=O)Nc4ccccc4C)n3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H22N6O4/c1-14-8-10-16(11-9-14)29-23(32)28(3)22(31)20(26-29)21-25-19(33-27-21)13-12-18(30)24-17-7-5-4-6-15(17)2/h4-11H,12-13H2,1-3H3,(H,24,30)
InChIKeyKEASQTZHBNTEOH-UHFFFAOYSA-N
XLogP2.17
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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
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
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
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
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
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-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567
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-[(4-ethylphenyl)methyl]propanamide
CID 53063553
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
CID 53063451
N-(2-methylphenyl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(-c3noc(CCC(=O)Nc4ccccc4C)n3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is KEASQTZHBNTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-14-8-10-16(11-9-14)29-23(32)28(3)22(31)20(26-29)21-25-19(33-27-21)13-12-18(30)24-17-7-5-4-6-15(17)2/h4-11H,12-13H2,1-3H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 446.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53026851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).