2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one

C14H13N5OS — CID 82443821

IUPAC2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCc1ccc(-c2cc(-c3nc(=S)[nH][nH]3)c(=O)n(C)n2)cc1
InChIInChI=1S/C14H13N5OS/c1-8-3-5-9(6-4-8)11-7-10(13(20)19(2)18-11)12-15-14(21)17-16-12/h3-7H,1-2H3,(H2,15,16,17,21)
InChIKeyJNYKSPMBAAUVCG-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.20
Rot. Bonds2

About 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one

2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82443821) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82443821
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCc1ccc(-c2cc(-c3nc(=S)[nH][nH]3)c(=O)n(C)n2)cc1
InChIInChI=1S/C14H13N5OS/c1-8-3-5-9(6-4-8)11-7-10(13(20)19(2)18-11)12-15-14(21)17-16-12/h3-7H,1-2H3,(H2,15,16,17,21)
InChIKeyJNYKSPMBAAUVCG-UHFFFAOYSA-N
XLogP2.20
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82443821) is 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one is Cc1ccc(-c2cc(-c3nc(=S)[nH][nH]3)c(=O)n(C)n2)cc1.
What is the InChIKey of 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is JNYKSPMBAAUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-8-3-5-9(6-4-8)11-7-10(13(20)19(2)18-11)12-15-14(21)17-16-12/h3-7H,1-2H3,(H2,15,16,17,21).
What are the key properties of 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 299.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82443821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).