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

C23H21ClN6O4 — CID 53063563

IUPAC3-[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
SMILESCc1cccc(NC(=O)CCc2nc(-c3nn(-c4ccc(Cl)cc4)c(=O)n(C)c3=O)no2)c1C
InChIInChI=1S/C23H21ClN6O4/c1-13-5-4-6-17(14(13)2)25-18(31)11-12-19-26-21(28-34-19)20-22(32)29(3)23(33)30(27-20)16-9-7-15(24)8-10-16/h4-10H,11-12H2,1-3H3,(H,25,31)
InChIKeyZSIASTJRGLXWIQ-UHFFFAOYSA-N
MW480.91 g/mol
LogP2.82
Rot. Bonds6

About 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

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 (PubChem CID 53063563) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID53063563
Molecular FormulaC23H21ClN6O4
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Name3-[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
SMILESCc1cccc(NC(=O)CCc2nc(-c3nn(-c4ccc(Cl)cc4)c(=O)n(C)c3=O)no2)c1C
InChIInChI=1S/C23H21ClN6O4/c1-13-5-4-6-17(14(13)2)25-18(31)11-12-19-26-21(28-34-19)20-22(32)29(3)23(33)30(27-20)16-9-7-15(24)8-10-16/h4-10H,11-12H2,1-3H3,(H,25,31)
InChIKeyZSIASTJRGLXWIQ-UHFFFAOYSA-N
XLogP2.82
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-(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-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-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-[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
6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53063539
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
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-(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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)CCc2nc(-c3nn(-c4ccc(Cl)cc4)c(=O)n(C)c3=O)no2)c1C.
What is the InChIKey of 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?
The InChIKey is ZSIASTJRGLXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-13-5-4-6-17(14(13)2)25-18(31)11-12-19-26-21(28-34-19)20-22(32)29(3)23(33)30(27-20)16-9-7-15(24)8-10-16/h4-10H,11-12H2,1-3H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 480.91 g/mol, XLogP of 2.82, 6 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-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide is sourced from PubChem (CID 53063563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).