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

C21H20ClFN4O3S — CID 68918132

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
SMILESCCOc1cc(C=Nn2c(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
InChIKeyYZBZOLGSLOZLIK-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.32
Rot. Bonds8

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one (PubChem CID 68918132) 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-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
PubChem CID68918132
Molecular FormulaC21H20ClFN4O3S
Molecular Weight462.93 g/mol
Exact Mass462.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one
SMILESCCOc1cc(C=Nn2c(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
InChIKeyYZBZOLGSLOZLIK-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one (CID 68918132) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(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-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one is CCOc1cc(C=Nn2c(SCc3c(F)cccc3Cl)nnc(C)c2=O)ccc1OC.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is YZBZOLGSLOZLIK-UHFFFAOYSA-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.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(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-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 68918132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).