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

C44H28Cl4N10O9 — CID 167582998

IUPAC2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.NC(=O)c1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H15Cl2N5O5.C22H13Cl2N5O4/c23-15-8-13(29-22(33)26-21(32)18(27-29)20(25)31)9-16(24)19(15)34-14-6-7-17(30)28(11-14)10-12-4-2-1-3-5-12;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/h1-9,11H,10H2,(H2,25,31)(H,26,32,33);1-9,12H,11H2,(H,26,31,32)
InChIKeyHKURHFSUQMEOQM-UHFFFAOYSA-N
MW982.58 g/mol
LogP5.43
Rot. Bonds11

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

2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 167582998) has the molecular formula C44H28Cl4N10O9 and a molecular weight of 982.58 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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID167582998
Molecular FormulaC44H28Cl4N10O9
Molecular Weight982.58 g/mol
Exact Mass980.08
IUPAC Name2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.NC(=O)c1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H15Cl2N5O5.C22H13Cl2N5O4/c23-15-8-13(29-22(33)26-21(32)18(27-29)20(25)31)9-16(24)19(15)34-14-6-7-17(30)28(11-14)10-12-4-2-1-3-5-12;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/h1-9,11H,10H2,(H2,25,31)(H,26,32,33);1-9,12H,11H2,(H,26,31,32)
InChIKeyHKURHFSUQMEOQM-UHFFFAOYSA-N
XLogP5.43
TPSA264.84 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide 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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 167582998) is 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)c(=O)[nH]c1=O.NC(=O)c1nn(-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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is HKURHFSUQMEOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O5.C22H13Cl2N5O4/c23-15-8-13(29-22(33)26-21(32)18(27-29)20(25)31)9-16(24)19(15)34-14-6-7-17(30)28(11-14)10-12-4-2-1-3-5-12;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/h1-9,11H,10H2,(H2,25,31)(H,26,32,33);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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 982.58 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 16 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;2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 167582998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).