6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C19H16ClF3N4O3 — CID 134290785

IUPAC6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(Cl)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C19H16ClF3N4O3/c1-9-4-14(29-2)15(30-3)7-13(9)24-19-25-18(28)17(20)26-27(19)8-10-5-11(21)16(23)12(22)6-10/h4-7H,8H2,1-3H3,(H,24,25,28)
InChIKeyCTHLEJUUDVBGHF-UHFFFAOYSA-N
MW440.81 g/mol
LogP3.83
Rot. Bonds6

About 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134290785) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134290785
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Name6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(Cl)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C19H16ClF3N4O3/c1-9-4-14(29-2)15(30-3)7-13(9)24-19-25-18(28)17(20)26-27(19)8-10-5-11(21)16(23)12(22)6-10/h4-7H,8H2,1-3H3,(H,24,25,28)
InChIKeyCTHLEJUUDVBGHF-UHFFFAOYSA-N
XLogP3.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
3-(4,5-Dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134290171
1-Benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290194
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
CID 134290242
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
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one
CID 134290337
5-Fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
CID 134290350
2-(2-Ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290359

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134290785) is 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)c(Cl)nn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is CTHLEJUUDVBGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c1-9-4-14(29-2)15(30-3)7-13(9)24-19-25-18(28)17(20)26-27(19)8-10-5-11(21)16(23)12(22)6-10/h4-7H,8H2,1-3H3,(H,24,25,28).
What are the key properties of 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 440.81 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134290785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).