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

C18H13ClFN3O4 — CID 46003740

IUPAC2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccccc3F)c2=O)cc1Cl
InChIInChI=1S/C18H13ClFN3O4/c1-10-6-7-12(8-13(10)19)23-18(27)22(16(24)15(21-23)17(25)26)9-11-4-2-3-5-14(11)20/h2-8H,9H2,1H3,(H,25,26)
InChIKeyNSGGCBXBMQLCIS-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.24
Rot. Bonds4

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

2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 46003740) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID46003740
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccccc3F)c2=O)cc1Cl
InChIInChI=1S/C18H13ClFN3O4/c1-10-6-7-12(8-13(10)19)23-18(27)22(16(24)15(21-23)17(25)26)9-11-4-2-3-5-14(11)20/h2-8H,9H2,1H3,(H,25,26)
InChIKeyNSGGCBXBMQLCIS-UHFFFAOYSA-N
XLogP2.24
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 42835657
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)-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
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004776
N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835825
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990
4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835818
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-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 46003740) is 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccccc3F)c2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is NSGGCBXBMQLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c1-10-6-7-12(8-13(10)19)23-18(27)22(16(24)15(21-23)17(25)26)9-11-4-2-3-5-14(11)20/h2-8H,9H2,1H3,(H,25,26).
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 389.77 g/mol, XLogP of 2.24, 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-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 46003740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).