2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one

C12H14N6O2S — CID 27035850

IUPAC2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one
SMILESC=CCSc1nc(NC)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C12H14N6O2S/c1-4-7-21-12-15-10(13-2)14-11(16-12)20-8-5-6-9(19)18(3)17-8/h4-6H,1,7H2,2-3H3,(H,13,14,15,16)
InChIKeyWCWHZUALXULIIT-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.08
Rot. Bonds6

About 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one

2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one (PubChem CID 27035850) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one
PubChem CID27035850
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one
SMILESC=CCSc1nc(NC)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C12H14N6O2S/c1-4-7-21-12-15-10(13-2)14-11(16-12)20-8-5-6-9(19)18(3)17-8/h4-6H,1,7H2,2-3H3,(H,13,14,15,16)
InChIKeyWCWHZUALXULIIT-UHFFFAOYSA-N
XLogP1.08
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one (CID 27035850) is 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one is C=CCSc1nc(NC)nc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one?
The InChIKey is WCWHZUALXULIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-4-7-21-12-15-10(13-2)14-11(16-12)20-8-5-6-9(19)18(3)17-8/h4-6H,1,7H2,2-3H3,(H,13,14,15,16).
What are the key properties of 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one?
2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one has a molecular weight of 306.35 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(methylamino)-6-prop-2-enylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-one is sourced from PubChem (CID 27035850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).