4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C21H21FN4O3S — CID 110507795

IUPAC4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C21H21FN4O3S/c1-4-28-19-11-15(12-23-26-20(27)14(2)24-25-21(26)30-3)9-10-18(19)29-13-16-7-5-6-8-17(16)22/h5-12H,4,13H2,1-3H3/b23-12-
InChIKeyPBVRXVGROJFOBZ-FMCGGJTJSA-N
MW428.49 g/mol
LogP3.67
Rot. Bonds8

About 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 110507795) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID110507795
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C21H21FN4O3S/c1-4-28-19-11-15(12-23-26-20(27)14(2)24-25-21(26)30-3)9-10-18(19)29-13-16-7-5-6-8-17(16)22/h5-12H,4,13H2,1-3H3/b23-12-
InChIKeyPBVRXVGROJFOBZ-FMCGGJTJSA-N
XLogP3.67
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135412130
6-tert-butyl-4-{[(E)-(4-ethoxyphenyl)methylidene]amino}-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
CID 6858584
6-tert-butyl-4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6882143
(2Z)-2-[(2E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-1,3-thiazolidin-4-one
CID 135404066
(2Z)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135512676
(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 145916380
4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 9954297
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
CID 10139627
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
CID 10141887
4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 10162169
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
CID 68848754
4-[(3-Cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 68850050

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 110507795) is 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CCOc1cc(/C=N\n2c(SC)nnc(C)c2=O)ccc1OCc1ccccc1F.
What is the InChIKey of 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is PBVRXVGROJFOBZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-4-28-19-11-15(12-23-26-20(27)14(2)24-25-21(26)30-3)9-10-18(19)29-13-16-7-5-6-8-17(16)22/h5-12H,4,13H2,1-3H3/b23-12-.
What are the key properties of 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 428.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 110507795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).