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

C9H11N5OS — CID 82442204

IUPAC2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCn1nc(-c2n[nH]c(=S)n2C)ccc1=O
InChIInChI=1S/C9H11N5OS/c1-3-14-7(15)5-4-6(12-14)8-10-11-9(16)13(8)2/h4-5H,3H2,1-2H3,(H,11,16)
InChIKeyFOKZDDTYUVVLMG-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.72
Rot. Bonds2

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

2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82442204) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82442204
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCn1nc(-c2n[nH]c(=S)n2C)ccc1=O
InChIInChI=1S/C9H11N5OS/c1-3-14-7(15)5-4-6(12-14)8-10-11-9(16)13(8)2/h4-5H,3H2,1-2H3,(H,11,16)
InChIKeyFOKZDDTYUVVLMG-UHFFFAOYSA-N
XLogP0.72
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82442503
3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 7172342
2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442359
2-ethyl-6-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442203
2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442504
6-(4-aminophenyl)-2-ethylpyridazin-3-one
CID 82105433
ethene;2-ethyl-6-methylpyridazin-3-one
CID 159533733
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389400
4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 102810804

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82442204) is 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is CCn1nc(-c2n[nH]c(=S)n2C)ccc1=O.
What is the InChIKey of 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is FOKZDDTYUVVLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-3-14-7(15)5-4-6(12-14)8-10-11-9(16)13(8)2/h4-5H,3H2,1-2H3,(H,11,16).
What are the key properties of 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 237.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82442204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).