5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one

C20H19F3N4O3 — CID 173235458

IUPAC5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1cccc(CON=C(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H19F3N4O3/c1-13(15-7-5-8-16(11-15)20(21,22)23)25-30-12-14-6-4-9-17(10-14)27-18(29-3)24-26(2)19(27)28/h4-11H,12H2,1-3H3
InChIKeyWUBZJZFZOKOUGD-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.54
Rot. Bonds6

About 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one

5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 173235458) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
PubChem CID173235458
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1cccc(CON=C(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H19F3N4O3/c1-13(15-7-5-8-16(11-15)20(21,22)23)25-30-12-14-6-4-9-17(10-14)27-18(29-3)24-26(2)19(27)28/h4-11H,12H2,1-3H3
InChIKeyWUBZJZFZOKOUGD-UHFFFAOYSA-N
XLogP3.54
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 173020034
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796568
5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 18696608
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
1-methyl-4-[3-methylsulfanyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412040
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71959673
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one (CID 173235458) is 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1cccc(CON=C(C)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is WUBZJZFZOKOUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-13(15-7-5-8-16(11-15)20(21,22)23)25-30-12-14-6-4-9-17(10-14)27-18(29-3)24-26(2)19(27)28/h4-11H,12H2,1-3H3.
What are the key properties of 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 420.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 173235458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).