3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C19H16F4N4O3 — CID 134291275

IUPAC3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(F)c(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C19H16F4N4O3/c1-9-18(28)25-19(24-14-7-16(30-3)15(29-2)6-11(14)20)27(26-9)8-10-4-12(21)17(23)13(22)5-10/h4-7H,8H2,1-3H3,(H,24,25,28)
InChIKeySSARGCNOQPQLQP-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.31
Rot. Bonds6

About 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291275) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134291275
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Name3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(F)c(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C19H16F4N4O3/c1-9-18(28)25-19(24-14-7-16(30-3)15(29-2)6-11(14)20)27(26-9)8-10-4-12(21)17(23)13(22)5-10/h4-7H,8H2,1-3H3,(H,24,25,28)
InChIKeySSARGCNOQPQLQP-UHFFFAOYSA-N
XLogP3.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134291275) is 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(F)c(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is SSARGCNOQPQLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3/c1-9-18(28)25-19(24-14-7-16(30-3)15(29-2)6-11(14)20)27(26-9)8-10-4-12(21)17(23)13(22)5-10/h4-7H,8H2,1-3H3,(H,24,25,28).
What are the key properties of 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 424.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,5-dimethoxyanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).