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

C18H17F3N4O3S — CID 18696598

IUPAC5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccsc1CO/N=C(/C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O3S/c1-11(12-5-4-6-13(9-12)18(19,20)21)23-28-10-15-14(7-8-29-15)25-16(27-3)22-24(2)17(25)26/h4-9H,10H2,1-3H3/b23-11-
InChIKeyZXSZRXTUUVRDSS-KSEXSDGBSA-N
MW426.42 g/mol
LogP3.60
Rot. Bonds6

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

5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one (PubChem CID 18696598) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
PubChem CID18696598
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccsc1CO/N=C(/C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O3S/c1-11(12-5-4-6-13(9-12)18(19,20)21)23-28-10-15-14(7-8-29-15)25-16(27-3)22-24(2)17(25)26/h4-9H,10H2,1-3H3/b23-11-
InChIKeyZXSZRXTUUVRDSS-KSEXSDGBSA-N
XLogP3.60
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one (CID 18696598) is 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1ccsc1CO/N=C(/C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The InChIKey is ZXSZRXTUUVRDSS-KSEXSDGBSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-11(12-5-4-6-13(9-12)18(19,20)21)23-28-10-15-14(7-8-29-15)25-16(27-3)22-24(2)17(25)26/h4-9H,10H2,1-3H3/b23-11-.
What are the key properties of 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one has a molecular weight of 426.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 18696598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).