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

C12H17N5O2S — CID 82442504

IUPAC2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCOCCn1nc(-c2n[nH]c(=S)n2C(C)C)ccc1=O
InChIInChI=1S/C12H17N5O2S/c1-8(2)17-11(13-14-12(17)20)9-4-5-10(18)16(15-9)6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,14,20)
InChIKeySBUJXNHMFYIWRM-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.39
Rot. Bonds5

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

2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82442504) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82442504
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCOCCn1nc(-c2n[nH]c(=S)n2C(C)C)ccc1=O
InChIInChI=1S/C12H17N5O2S/c1-8(2)17-11(13-14-12(17)20)9-4-5-10(18)16(15-9)6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,14,20)
InChIKeySBUJXNHMFYIWRM-UHFFFAOYSA-N
XLogP1.39
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.39
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

6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82442503
2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442204
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
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
6-(aminomethyl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82442484
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
4-(1-aminoethyl)-2-(2-methoxyethyl)-6-(4-methylphenyl)pyridazin-3-one
CID 82447529
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82442504) is 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is COCCn1nc(-c2n[nH]c(=S)n2C(C)C)ccc1=O.
What is the InChIKey of 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is SBUJXNHMFYIWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-8(2)17-11(13-14-12(17)20)9-4-5-10(18)16(15-9)6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,14,20).
What are the key properties of 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 295.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82442504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).