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

C20H19F3N4O4 — CID 134290169

IUPAC3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(CO)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H19F3N4O4/c1-10-4-16(30-2)17(31-3)7-14(10)24-20-25-19(29)15(9-28)26-27(20)8-11-5-12(21)18(23)13(22)6-11/h4-7,28H,8-9H2,1-3H3,(H,24,25,29)
InChIKeyGAEFIXUYUDQNJW-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.67
Rot. Bonds7

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

3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134290169) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134290169
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(CO)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H19F3N4O4/c1-10-4-16(30-2)17(31-3)7-14(10)24-20-25-19(29)15(9-28)26-27(20)8-11-5-12(21)18(23)13(22)6-11/h4-7,28H,8-9H2,1-3H3,(H,24,25,29)
InChIKeyGAEFIXUYUDQNJW-UHFFFAOYSA-N
XLogP2.67
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134290169) is 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-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-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)c(CO)nn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is GAEFIXUYUDQNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-10-4-16(30-2)17(31-3)7-14(10)24-20-25-19(29)15(9-28)26-27(20)8-11-5-12(21)18(23)13(22)6-11/h4-7,28H,8-9H2,1-3H3,(H,24,25,29).
What are the key properties of 3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-(4,5-dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 436.39 g/mol, XLogP of 2.67, 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)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).