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

C20H19F3N4O3 — CID 134291323

IUPAC3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H19F3N4O3/c1-10-5-16(29-3)17(30-4)8-15(10)24-20-25-19(28)11(2)26-27(20)9-12-6-13(21)18(23)14(22)7-12/h5-8H,9H2,1-4H3,(H,24,25,28)
InChIKeyFMSHJTDFHPZYQN-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.48
Rot. Bonds6

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

3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291323) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134291323
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H19F3N4O3/c1-10-5-16(29-3)17(30-4)8-15(10)24-20-25-19(28)11(2)26-27(20)9-12-6-13(21)18(23)14(22)7-12/h5-8H,9H2,1-4H3,(H,24,25,28)
InChIKeyFMSHJTDFHPZYQN-UHFFFAOYSA-N
XLogP3.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134291323) is 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is FMSHJTDFHPZYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-10-5-16(29-3)17(30-4)8-15(10)24-20-25-19(28)11(2)26-27(20)9-12-6-13(21)18(23)14(22)7-12/h5-8H,9H2,1-4H3,(H,24,25,28).
What are the key properties of 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 420.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).