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

C20H22N4O3S — CID 35755856

IUPAC3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(CSc2nnc(Nc3ccc(C)cc3)c(=O)n2C)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-13-5-8-15(9-6-13)21-18-19(25)24(2)20(23-22-18)28-12-14-7-10-16(26-3)17(11-14)27-4/h5-11H,12H2,1-4H3,(H,21,22)
InChIKeyPGXJORQOVVQDMK-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.54
Rot. Bonds7

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

3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one (PubChem CID 35755856) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
PubChem CID35755856
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(CSc2nnc(Nc3ccc(C)cc3)c(=O)n2C)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-13-5-8-15(9-6-13)21-18-19(25)24(2)20(23-22-18)28-12-14-7-10-16(26-3)17(11-14)27-4/h5-11H,12H2,1-4H3,(H,21,22)
InChIKeyPGXJORQOVVQDMK-UHFFFAOYSA-N
XLogP3.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
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-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35754534
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
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one (CID 35755856) is 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one is COc1ccc(CSc2nnc(Nc3ccc(C)cc3)c(=O)n2C)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is PGXJORQOVVQDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-5-8-15(9-6-13)21-18-19(25)24(2)20(23-22-18)28-12-14-7-10-16(26-3)17(11-14)27-4/h5-11H,12H2,1-4H3,(H,21,22).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one?
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 398.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).