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

C20H22N4OS — CID 35754534

IUPAC6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(Nc3cccc(C)c3C)c(=O)n2C)cc1
InChIInChI=1S/C20H22N4OS/c1-13-8-10-16(11-9-13)12-26-20-23-22-18(19(25)24(20)4)21-17-7-5-6-14(2)15(17)3/h5-11H,12H2,1-4H3,(H,21,22)
InChIKeyZVXKRCGZOBNYIJ-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.14
Rot. Bonds5

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

6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 35754534) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID35754534
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(Nc3cccc(C)c3C)c(=O)n2C)cc1
InChIInChI=1S/C20H22N4OS/c1-13-8-10-16(11-9-13)12-26-20-23-22-18(19(25)24(20)4)21-17-7-5-6-14(2)15(17)3/h5-11H,12H2,1-4H3,(H,21,22)
InChIKeyZVXKRCGZOBNYIJ-UHFFFAOYSA-N
XLogP4.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dimethylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755977
3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755660
3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35755489
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
4-amino-6-(2,3-dimethylanilino)-3-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755445
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-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
6-(3-chloro-2-methylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755729
2-methyl-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 5199950
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 35754534) is 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is Cc1ccc(CSc2nnc(Nc3cccc(C)c3C)c(=O)n2C)cc1.
What is the InChIKey of 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is ZVXKRCGZOBNYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-8-10-16(11-9-13)12-26-20-23-22-18(19(25)24(20)4)21-17-7-5-6-14(2)15(17)3/h5-11H,12H2,1-4H3,(H,21,22).
What are the key properties of 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 366.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 35754534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).