2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C19H16ClN3O4 — CID 42835657

IUPAC2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccccc3C)c2=O)cc1Cl
InChIInChI=1S/C19H16ClN3O4/c1-11-5-3-4-6-13(11)10-22-17(24)16(18(25)26)21-23(19(22)27)14-8-7-12(2)15(20)9-14/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyVYLLWTXLKSHBMV-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.41
Rot. Bonds4

About 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 42835657) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID42835657
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccccc3C)c2=O)cc1Cl
InChIInChI=1S/C19H16ClN3O4/c1-11-5-3-4-6-13(11)10-22-17(24)16(18(25)26)21-23(19(22)27)14-8-7-12(2)15(20)9-14/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyVYLLWTXLKSHBMV-UHFFFAOYSA-N
XLogP2.41
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid with MolForge

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Related Compounds

2-(3-chloro-4-methylphenyl)-4-[(2-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003745
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003740
2-(3-chloro-4-methylphenyl)-N-ethyl-4-[(2-fluorophenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836403
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004691
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835893
4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364
4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004416
N-ethyl-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005082
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 42835657) is 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccccc3C)c2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is VYLLWTXLKSHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-11-5-3-4-6-13(11)10-22-17(24)16(18(25)26)21-23(19(22)27)14-8-7-12(2)15(20)9-14/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 385.81 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 42835657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).