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

C9H11N5O2S — CID 82442056

IUPAC3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESCOCCn1c(-c2ccc(=O)[nH]n2)n[nH]c1=S
InChIInChI=1S/C9H11N5O2S/c1-16-5-4-14-8(12-13-9(14)17)6-2-3-7(15)11-10-6/h2-3H,4-5H2,1H3,(H,11,15)(H,13,17)
InChIKeyZVCGJFYZVIXRND-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.34
Rot. Bonds4

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

3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (PubChem CID 82442056) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
PubChem CID82442056
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESCOCCn1c(-c2ccc(=O)[nH]n2)n[nH]c1=S
InChIInChI=1S/C9H11N5O2S/c1-16-5-4-14-8(12-13-9(14)17)6-2-3-7(15)11-10-6/h2-3H,4-5H2,1H3,(H,11,15)(H,13,17)
InChIKeyZVCGJFYZVIXRND-UHFFFAOYSA-N
XLogP0.34
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-(2-methoxyethyl)pyridazin-3-one
CID 82442503
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
4-(2-methoxyethyl)-3-(5-nitrofuran-2-yl)-1H-1,2,4-triazole-5-thione
CID 113300558
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82423562
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (CID 82442056) is 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is COCCn1c(-c2ccc(=O)[nH]n2)n[nH]c1=S.
What is the InChIKey of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The InChIKey is ZVCGJFYZVIXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-16-5-4-14-8(12-13-9(14)17)6-2-3-7(15)11-10-6/h2-3H,4-5H2,1H3,(H,11,15)(H,13,17).
What are the key properties of 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one has a molecular weight of 253.29 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 82442056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).