4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide

C25H22ClN5O3 — CID 46004695

About 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide

4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46004695) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 46004695
• Molecular Formula: C25H22ClN5O3
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.14
• IUPAC Name: 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
• SMILES: Cc1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccccc3Cl)c2=O)cc1C
• InChI: InChI=1S/C25H22ClN5O3/c1-16-9-10-20(12-17(16)2)31-25(34)30(15-19-7-3-4-8-21(19)26)24(33)22(29-31)23(32)28-14-18-6-5-11-27-13-18/h3-13H,14-15H2,1-2H3,(H,28,32)
• InChIKey: IVBCNDVFNGJMLR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46004695) is 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccccc3Cl)c2=O)cc1C.

What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?

The InChIKey is IVBCNDVFNGJMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-16-9-10-20(12-17(16)2)31-25(34)30(15-19-7-3-4-8-21(19)26)24(33)22(29-31)23(32)28-14-18-6-5-11-27-13-18/h3-13H,14-15H2,1-2H3,(H,28,32).

What are the key properties of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide?

4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 475.94 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).