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

C13H19N5OS — CID 82442359

IUPAC2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCCn1c(-c2ccc(=O)n(CC(C)C)n2)n[nH]c1=S
InChIInChI=1S/C13H19N5OS/c1-4-7-17-12(14-15-13(17)20)10-5-6-11(19)18(16-10)8-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,20)
InChIKeyKCEVPGGVUMFMAR-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.23
Rot. Bonds5

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

2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82442359) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82442359
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCCn1c(-c2ccc(=O)n(CC(C)C)n2)n[nH]c1=S
InChIInChI=1S/C13H19N5OS/c1-4-7-17-12(14-15-13(17)20)10-5-6-11(19)18(16-10)8-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,20)
InChIKeyKCEVPGGVUMFMAR-UHFFFAOYSA-N
XLogP2.23
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.23
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
2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442204
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442504
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82442359) is 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is CCCn1c(-c2ccc(=O)n(CC(C)C)n2)n[nH]c1=S.
What is the InChIKey of 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is KCEVPGGVUMFMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-7-17-12(14-15-13(17)20)10-5-6-11(19)18(16-10)8-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,20).
What are the key properties of 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 293.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82442359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).