3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one

C21H20ClFN4O3S — CID 10139627

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/n2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)ccc1OC
InChIInChI=1S/C21H20ClFN4O3S/c1-4-30-19-10-14(8-9-18(19)29-3)11-24-27-20(28)13(2)25-26-21(27)31-12-15-16(22)6-5-7-17(15)23/h5-11H,4,12H2,1-3H3/b24-11+
InChIKeyYZBZOLGSLOZLIK-BHGWPJFGSA-N
MW462.93 g/mol
LogP4.32
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one (PubChem CID 10139627) has the molecular formula C21H20ClFN4O3S and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
PubChem CID10139627
Molecular FormulaC21H20ClFN4O3S
Molecular Weight462.93 g/mol
Exact Mass462.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/n2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)ccc1OC
InChIInChI=1S/C21H20ClFN4O3S/c1-4-30-19-10-14(8-9-18(19)29-3)11-24-27-20(28)13(2)25-26-21(27)31-12-15-16(22)6-5-7-17(15)23/h5-11H,4,12H2,1-3H3/b24-11+
InChIKeyYZBZOLGSLOZLIK-BHGWPJFGSA-N
XLogP4.32
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.32
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

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-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
4-[(3-ethoxy-4-methoxybenzylidene)amino]-3-(2-fluorobenzylsulfanyl)-6-methyl-4H-1,2,4-triazin-5-one
CID 68850252
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
CID 68918132
6-[[4-[(2-Chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3970663
(6Z)-6-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzylidene}-2-ethyl-5-imino-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5973543
(E)-5-(2-(4-((2-chloro-6-fluorobenzyl)oxy)-3-ethoxybenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-3(2H)-one
CID 16449351
4-[(2-Chloro-6-fluorobenzyl)oxy]-3-methoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 16449355
5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 40588088

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one (CID 10139627) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one is CCOc1cc(/C=N/n2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)ccc1OC.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is YZBZOLGSLOZLIK-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S/c1-4-30-19-10-14(8-9-18(19)29-3)11-24-27-20(28)13(2)25-26-21(27)31-12-15-16(22)6-5-7-17(15)23/h5-11H,4,12H2,1-3H3/b24-11+.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 462.93 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 10139627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).