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

C19H15F3N4O4 — CID 134291787

IUPAC3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
SMILESCOc1ccc(Nc2nc(=O)c(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)c(C)c1
InChIInChI=1S/C19H15F3N4O4/c1-9-5-11(30-2)3-4-14(9)23-19-24-17(27)16(18(28)29)25-26(19)8-10-6-12(20)15(22)13(21)7-10/h3-7H,8H2,1-2H3,(H,28,29)(H,23,24,27)
InChIKeyIQJZIMCDHGBXFP-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.86
Rot. Bonds6

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

3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid (PubChem CID 134291787) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
PubChem CID134291787
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
SMILESCOc1ccc(Nc2nc(=O)c(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)c(C)c1
InChIInChI=1S/C19H15F3N4O4/c1-9-5-11(30-2)3-4-14(9)23-19-24-17(27)16(18(28)29)25-26(19)8-10-6-12(20)15(22)13(21)7-10/h3-7H,8H2,1-2H3,(H,28,29)(H,23,24,27)
InChIKeyIQJZIMCDHGBXFP-UHFFFAOYSA-N
XLogP2.86
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291795
2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
CID 134290906
ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
CID 134291177
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142331936
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 166805151
3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142332039
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
2-[(3-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291759

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid (CID 134291787) is 3-(4-methoxy-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-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid is COc1ccc(Nc2nc(=O)c(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
The InChIKey is IQJZIMCDHGBXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c1-9-5-11(30-2)3-4-14(9)23-19-24-17(27)16(18(28)29)25-26(19)8-10-6-12(20)15(22)13(21)7-10/h3-7H,8H2,1-2H3,(H,28,29)(H,23,24,27).
What are the key properties of 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid?
3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid has a molecular weight of 420.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 134291787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).