2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

C25H20N6O3 — CID 122198619

IUPAC2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCOc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIInChI=1S/C25H20N6O3/c1-33-20-14-12-19(13-15-20)26-24-29-28-21(34-24)16-31-25(32)27-22(17-8-4-2-5-9-17)23(30-31)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,29)
InChIKeySTOZTMZCUWJXDR-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.16
Rot. Bonds7

About 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (PubChem CID 122198619) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
PubChem CID122198619
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCOc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIInChI=1S/C25H20N6O3/c1-33-20-14-12-19(13-15-20)26-24-29-28-21(34-24)16-31-25(32)27-22(17-8-4-2-5-9-17)23(30-31)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,29)
InChIKeySTOZTMZCUWJXDR-UHFFFAOYSA-N
XLogP4.16
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one with MolForge

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Related Compounds

2-((5-(4-Methoxyphenylamino)-1,3,4-thiadiazol-2-yl)methyl)-5,6-diphenyl-1,2,4-triazin-3(2H)-one (4c)
CID 122198622
4-[[5-(4-Methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenyl-pyrazol-3-one
CID 57391187
5-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 145985559
N-(4-methoxyphenyl)-2-(3-oxo-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)acetamide
CID 49662982
5-(2-fluoroanilino)-N-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 68683393
5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 68684930
N-(4-cyclohexyl-2-fluorophenyl)-5-[4-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carboxamide
CID 144014811
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(4-phenylmethoxyanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464050
5-(3-methylanilino)-N-(3-phenoxypropyl)-1,3,4-oxadiazole-2-carboxamide
CID 68683917
4-[N-[(Z)-1-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-2-(methylideneamino)prop-1-enyl]-C-methylcarbonimidoyl]-N,N-dimethylbenzamide
CID 144015637
2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 1062178
N-(1,3-diphenylpyrazol-5-yl)-2-[(4-methoxyphenyl)carbamoyl-propylamino]acetamide
CID 1062209

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (CID 122198619) is 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is COc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The InChIKey is STOZTMZCUWJXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-33-20-14-12-19(13-15-20)26-24-29-28-21(34-24)16-31-25(32)27-22(17-8-4-2-5-9-17)23(30-31)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,29).
What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one has a molecular weight of 452.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is sourced from PubChem (CID 122198619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).