4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H12N4O2S — CID 6870260

IUPAC4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1
InChIInChI=1S/C12H12N4O2S/c1-8-11(17)16(12(19)15-14-8)13-7-9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,15,19)/b13-7+
InChIKeyJBOJLCRPMLDLJU-NTUHNPAUSA-N
MW276.32 g/mol
LogP1.50
Rot. Bonds3

About 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6870260) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6870260
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1
InChIInChI=1S/C12H12N4O2S/c1-8-11(17)16(12(19)15-14-8)13-7-9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,15,19)/b13-7+
InChIKeyJBOJLCRPMLDLJU-NTUHNPAUSA-N
XLogP1.50
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6870260) is 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1.
What is the InChIKey of 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is JBOJLCRPMLDLJU-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-11(17)16(12(19)15-14-8)13-7-9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,15,19)/b13-7+.
What are the key properties of 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 276.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6870260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).