2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one

C12H14N4OS — CID 147200014

IUPAC2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCc1ccc(-n2c(=O)n3n(c2=S)CCCC3)nc1
InChIInChI=1S/C12H14N4OS/c1-9-4-5-10(13-8-9)16-11(17)14-6-2-3-7-15(14)12(16)18/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCDCYIZZZWIILDB-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.67
Rot. Bonds1

About 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one

2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (PubChem CID 147200014) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.

Molecular Properties

Compound Name2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
PubChem CID147200014
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCc1ccc(-n2c(=O)n3n(c2=S)CCCC3)nc1
InChIInChI=1S/C12H14N4OS/c1-9-4-5-10(13-8-9)16-11(17)14-6-2-3-7-15(14)12(16)18/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCDCYIZZZWIILDB-UHFFFAOYSA-N
XLogP1.67
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The IUPAC name of 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (CID 147200014) is 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.
What is the SMILES notation for 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The canonical SMILES for 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is Cc1ccc(-n2c(=O)n3n(c2=S)CCCC3)nc1.
What is the InChIKey of 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The InChIKey is CDCYIZZZWIILDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9-4-5-10(13-8-9)16-11(17)14-6-2-3-7-15(14)12(16)18/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one has a molecular weight of 262.34 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-pyridinyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is sourced from PubChem (CID 147200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).