2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide

C23H26N4O3 — CID 46004579

IUPAC2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3ccc(C)c(C)c3)c2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-14(2)24-21(28)20-22(29)26(13-18-9-6-15(3)7-10-18)23(30)27(25-20)19-11-8-16(4)17(5)12-19/h6-12,14H,13H2,1-5H3,(H,24,28)
InChIKeyAQVBHVMWVRMLDG-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.51
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide

2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide (PubChem CID 46004579) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
PubChem CID46004579
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3ccc(C)c(C)c3)c2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-14(2)24-21(28)20-22(29)26(13-18-9-6-15(3)7-10-18)23(30)27(25-20)19-11-8-16(4)17(5)12-19/h6-12,14H,13H2,1-5H3,(H,24,28)
InChIKeyAQVBHVMWVRMLDG-UHFFFAOYSA-N
XLogP2.51
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide (CID 46004579) is 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3ccc(C)c(C)c3)c2=O)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The InChIKey is AQVBHVMWVRMLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(2)24-21(28)20-22(29)26(13-18-9-6-15(3)7-10-18)23(30)27(25-20)19-11-8-16(4)17(5)12-19/h6-12,14H,13H2,1-5H3,(H,24,28).
What are the key properties of 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).