6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one

C21H24N4O5S — CID 35755863

IUPAC6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
SMILESCOc1ccc(CSc2nnc(Nc3ccc(OC)c(OC)c3)c(=O)n2C)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-25-20(26)19(22-14-7-9-16(28-3)18(11-14)30-5)23-24-21(25)31-12-13-6-8-15(27-2)17(10-13)29-4/h6-11H,12H2,1-5H3,(H,22,23)
InChIKeyDBPCVFVLURSCEE-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.25
Rot. Bonds9

About 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one

6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one (PubChem CID 35755863) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
PubChem CID35755863
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
SMILESCOc1ccc(CSc2nnc(Nc3ccc(OC)c(OC)c3)c(=O)n2C)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-25-20(26)19(22-14-7-9-16(28-3)18(11-14)30-5)23-24-21(25)31-12-13-6-8-15(27-2)17(10-13)29-4/h6-11H,12H2,1-5H3,(H,22,23)
InChIKeyDBPCVFVLURSCEE-UHFFFAOYSA-N
XLogP3.25
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755875
4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide
CID 35755487
6-(2,3-dimethylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755977
6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35754534
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755093

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one?
The IUPAC name of 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one (CID 35755863) is 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one is COc1ccc(CSc2nnc(Nc3ccc(OC)c(OC)c3)c(=O)n2C)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one?
The InChIKey is DBPCVFVLURSCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-25-20(26)19(22-14-7-9-16(28-3)18(11-14)30-5)23-24-21(25)31-12-13-6-8-15(27-2)17(10-13)29-4/h6-11H,12H2,1-5H3,(H,22,23).
What are the key properties of 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one?
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one has a molecular weight of 444.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).