3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid

C20H17F3N4O5 — CID 134290171

IUPAC3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
SMILESCOc1cc(C)c(Nc2nc(=O)c(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H17F3N4O5/c1-9-4-14(31-2)15(32-3)7-13(9)24-20-25-18(28)17(19(29)30)26-27(20)8-10-5-11(21)16(23)12(22)6-10/h4-7H,8H2,1-3H3,(H,29,30)(H,24,25,28)
InChIKeyVYWIYMMUWXZZRG-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.87
Rot. Bonds7

About 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid

3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid (PubChem CID 134290171) has the molecular formula C20H17F3N4O5 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
PubChem CID134290171
Molecular FormulaC20H17F3N4O5
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC Name3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
SMILESCOc1cc(C)c(Nc2nc(=O)c(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H17F3N4O5/c1-9-4-14(31-2)15(32-3)7-13(9)24-20-25-18(28)17(19(29)30)26-27(20)8-10-5-11(21)16(23)12(22)6-10/h4-7H,8H2,1-3H3,(H,29,30)(H,24,25,28)
InChIKeyVYWIYMMUWXZZRG-UHFFFAOYSA-N
XLogP2.87
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate
CID 134290168
3-(4,5-Dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290169
3-(4,5-Dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290170
2-[(3,5-Difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
CID 134290245
3-(4,5-Dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290255
2-(4,5-Dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290332
2-(4,5-Dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290649
6-Chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290785
2-(4,5-Dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291123
3-(2-Fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291275
2-(4,5-Dimethoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291278
3-(4,5-Dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291323

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid (CID 134290171) is 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid is COc1cc(C)c(Nc2nc(=O)c(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
The InChIKey is VYWIYMMUWXZZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5/c1-9-4-14(31-2)15(32-3)7-13(9)24-20-25-18(28)17(19(29)30)26-27(20)8-10-5-11(21)16(23)12(22)6-10/h4-7H,8H2,1-3H3,(H,29,30)(H,24,25,28).
What are the key properties of 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid has a molecular weight of 450.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 134290171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).