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

C20H18F4N4O3 — CID 134290170

IUPAC3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(CF)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H18F4N4O3/c1-10-4-16(30-2)17(31-3)7-14(10)25-20-26-19(29)15(8-21)27-28(20)9-11-5-12(22)18(24)13(23)6-11/h4-7H,8-9H2,1-3H3,(H,25,26,29)
InChIKeyVMOCRDBKCYAJOP-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.64
Rot. Bonds7

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

3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134290170) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134290170
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(CF)nn2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C20H18F4N4O3/c1-10-4-16(30-2)17(31-3)7-14(10)25-20-26-19(29)15(8-21)27-28(20)9-11-5-12(22)18(24)13(23)6-11/h4-7H,8-9H2,1-3H3,(H,25,26,29)
InChIKeyVMOCRDBKCYAJOP-UHFFFAOYSA-N
XLogP3.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.64
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-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134290170) is 3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-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-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)c(CF)nn2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is VMOCRDBKCYAJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-10-4-16(30-2)17(31-3)7-14(10)25-20-26-19(29)15(8-21)27-28(20)9-11-5-12(22)18(24)13(23)6-11/h4-7H,8-9H2,1-3H3,(H,25,26,29).
What are the key properties of 3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-(4,5-dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 438.38 g/mol, XLogP of 3.64, 7 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-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134290170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).