2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate

C46H31Cl4N9O10 — CID 167649337

IUPAC2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C24H18Cl2N4O6.C22H13Cl2N5O4/c1-2-35-23(33)20-22(32)27-24(34)30(28-20)15-10-17(25)21(18(26)11-15)36-16-8-9-19(31)29(13-16)12-14-6-4-3-5-7-14;23-16-8-14(29-22(32)26-21(31)18(10-25)27-29)9-17(24)20(16)33-15-6-7-19(30)28(12-15)11-13-4-2-1-3-5-13/h3-11,13H,2,12H2,1H3,(H,27,32,34);1-9,12H,11H2,(H,26,31,32)
InChIKeyQIOSQGNLFXRMJS-UHFFFAOYSA-N
MW1011.62 g/mol
LogP6.51
Rot. Bonds12

About 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate

2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 167649337) has the molecular formula C46H31Cl4N9O10 and a molecular weight of 1011.62 g/mol. Its IUPAC name is 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Name2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID167649337
Molecular FormulaC46H31Cl4N9O10
Molecular Weight1011.62 g/mol
Exact Mass1009.09
IUPAC Name2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C24H18Cl2N4O6.C22H13Cl2N5O4/c1-2-35-23(33)20-22(32)27-24(34)30(28-20)15-10-17(25)21(18(26)11-15)36-16-8-9-19(31)29(13-16)12-14-6-4-3-5-7-14;23-16-8-14(29-22(32)26-21(31)18(10-25)27-29)9-17(24)20(16)33-15-6-7-19(30)28(12-15)11-13-4-2-1-3-5-13/h3-11,13H,2,12H2,1H3,(H,27,32,34);1-9,12H,11H2,(H,26,31,32)
InChIKeyQIOSQGNLFXRMJS-UHFFFAOYSA-N
XLogP6.51
TPSA248.05 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 167649337) is 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is QIOSQGNLFXRMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O6.C22H13Cl2N5O4/c1-2-35-23(33)20-22(32)27-24(34)30(28-20)15-10-17(25)21(18(26)11-15)36-16-8-9-19(31)29(13-16)12-14-6-4-3-5-7-14;23-16-8-14(29-22(32)26-21(31)18(10-25)27-29)9-17(24)20(16)33-15-6-7-19(30)28(12-15)11-13-4-2-1-3-5-13/h3-11,13H,2,12H2,1H3,(H,27,32,34);1-9,12H,11H2,(H,26,31,32).
What are the key properties of 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate?
2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 1011.62 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 167649337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).