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

C20H19F3N4O5S — CID 173020034

IUPAC5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1CON=C(C)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O5S/c1-13(14-8-6-9-16(11-14)33(29,30)20(21,22)23)25-32-12-15-7-4-5-10-17(15)27-18(31-3)24-26(2)19(27)28/h4-11H,12H2,1-3H3
InChIKeyDULPCJQWDMOCBP-UHFFFAOYSA-N
MW484.46 g/mol
LogP2.81
Rot. Bonds7

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

5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 173020034) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
PubChem CID173020034
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Name5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1CON=C(C)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O5S/c1-13(14-8-6-9-16(11-14)33(29,30)20(21,22)23)25-32-12-15-7-4-5-10-17(15)27-18(31-3)24-26(2)19(27)28/h4-11H,12H2,1-3H3
InChIKeyDULPCJQWDMOCBP-UHFFFAOYSA-N
XLogP2.81
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one (CID 173020034) is 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1ccccc1CON=C(C)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is DULPCJQWDMOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c1-13(14-8-6-9-16(11-14)33(29,30)20(21,22)23)25-32-12-15-7-4-5-10-17(15)27-18(31-3)24-26(2)19(27)28/h4-11H,12H2,1-3H3.
What are the key properties of 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 484.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 173020034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).