6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one

C20H19N5OS — CID 53323121

IUPAC6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
SMILESCCc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C20H19N5OS/c1-2-14-8-10-15(11-9-14)17-12-13-18(26)25(23-17)19-21-22-20(27)24(19)16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,22,27)
InChIKeyUZWRNEMOSADTSR-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.02
Rot. Bonds4

About 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one

6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one (PubChem CID 53323121) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
PubChem CID53323121
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
SMILESCCc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C20H19N5OS/c1-2-14-8-10-15(11-9-14)17-12-13-18(26)25(23-17)19-21-22-20(27)24(19)16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,22,27)
InChIKeyUZWRNEMOSADTSR-UHFFFAOYSA-N
XLogP4.02
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one (CID 53323121) is 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one is CCc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccccc3)C(=O)CC2)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The InChIKey is UZWRNEMOSADTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-2-14-8-10-15(11-9-14)17-12-13-18(26)25(23-17)19-21-22-20(27)24(19)16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,22,27).
What are the key properties of 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one has a molecular weight of 377.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 53323121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).