4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide

C17H16N4O3S — CID 22578664

IUPAC4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3cccs3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-11-5-7-12(8-6-11)21-17(24)20(2)16(23)14(19-21)15(22)18-10-13-4-3-9-25-13/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyVLQLUCZKHMMWAM-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.23
Rot. Bonds4

About 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide

4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 22578664) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide
PubChem CID22578664
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3cccs3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-11-5-7-12(8-6-11)21-17(24)20(2)16(23)14(19-21)15(22)18-10-13-4-3-9-25-13/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyVLQLUCZKHMMWAM-UHFFFAOYSA-N
XLogP1.23
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 22578664) is 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3cccs3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is VLQLUCZKHMMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-5-7-12(8-6-11)21-17(24)20(2)16(23)14(19-21)15(22)18-10-13-4-3-9-25-13/h3-9H,10H2,1-2H3,(H,18,22).
What are the key properties of 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 22578664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).