2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide

C23H19ClN6O3 — CID 46149513

IUPAC2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESO=C(NCCc1ccccn1)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccnc2)c1=O
InChIInChI=1S/C23H19ClN6O3/c24-17-6-8-19(9-7-17)30-23(33)29(15-16-4-3-11-25-14-16)22(32)20(28-30)21(31)27-13-10-18-5-1-2-12-26-18/h1-9,11-12,14H,10,13,15H2,(H,27,31)
InChIKeyGPYTZAUONAVSAS-UHFFFAOYSA-N
MW462.90 g/mol
LogP1.86
Rot. Bonds7

About 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide

2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46149513) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46149513
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESO=C(NCCc1ccccn1)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccnc2)c1=O
InChIInChI=1S/C23H19ClN6O3/c24-17-6-8-19(9-7-17)30-23(33)29(15-16-4-3-11-25-14-16)22(32)20(28-30)21(31)27-13-10-18-5-1-2-12-26-18/h1-9,11-12,14H,10,13,15H2,(H,27,31)
InChIKeyGPYTZAUONAVSAS-UHFFFAOYSA-N
XLogP1.86
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide
CID 46004063
4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005389
4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005493
2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835907
4-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835945
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46004695
4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005675
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46149916
2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004801
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004134
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46006079
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835803

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46149513) is 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is O=C(NCCc1ccccn1)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccnc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is GPYTZAUONAVSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c24-17-6-8-19(9-7-17)30-23(33)29(15-16-4-3-11-25-14-16)22(32)20(28-30)21(31)27-13-10-18-5-1-2-12-26-18/h1-9,11-12,14H,10,13,15H2,(H,27,31).
What are the key properties of 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?
2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 462.90 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,5-dioxo-N-(2-pyridin-2-ylethyl)-4-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46149513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).