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

C11H15N5O2S — CID 82442503

IUPAC6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one
SMILESCCn1c(-c2ccc(=O)n(CCOC)n2)n[nH]c1=S
InChIInChI=1S/C11H15N5O2S/c1-3-15-10(12-13-11(15)19)8-4-5-9(17)16(14-8)6-7-18-2/h4-5H,3,6-7H2,1-2H3,(H,13,19)
InChIKeyMPSCBRKPRPCWND-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.83
Rot. Bonds5

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

6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 82442503) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID82442503
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one
SMILESCCn1c(-c2ccc(=O)n(CCOC)n2)n[nH]c1=S
InChIInChI=1S/C11H15N5O2S/c1-3-15-10(12-13-11(15)19)8-4-5-9(17)16(14-8)6-7-18-2/h4-5H,3,6-7H2,1-2H3,(H,13,19)
InChIKeyMPSCBRKPRPCWND-UHFFFAOYSA-N
XLogP0.83
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442504
2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442204
2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442359
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391298
6-(aminomethyl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82442484
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 56578100
6-(chloromethyl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82442478
1-(2-methoxyethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-6-oxopyridazine-3-carboxamide
CID 78927868
6-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]-2-(2-methoxyethyl)pyridazin-3-one
CID 82442523
3-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 102810800

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one (CID 82442503) is 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one is CCn1c(-c2ccc(=O)n(CCOC)n2)n[nH]c1=S.
What is the InChIKey of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is MPSCBRKPRPCWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-15-10(12-13-11(15)19)8-4-5-9(17)16(14-8)6-7-18-2/h4-5H,3,6-7H2,1-2H3,(H,13,19).
What are the key properties of 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one?
6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 281.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 82442503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).