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

C19H17N5O2S — CID 53325795

IUPAC6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C19H17N5O2S/c1-26-15-9-7-13(8-10-15)16-11-12-17(25)24(22-16)18-20-21-19(27)23(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,27)
InChIKeyCWOPXZSPCSSBCP-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.47
Rot. Bonds4

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

6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one (PubChem CID 53325795) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
PubChem CID53325795
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C19H17N5O2S/c1-26-15-9-7-13(8-10-15)16-11-12-17(25)24(22-16)18-20-21-19(27)23(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,27)
InChIKeyCWOPXZSPCSSBCP-UHFFFAOYSA-N
XLogP3.47
TPSA75.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
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 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one (CID 53325795) is 6-(4-methoxyphenyl)-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-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one is COc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccccc3)C(=O)CC2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The InChIKey is CWOPXZSPCSSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-26-15-9-7-13(8-10-15)16-11-12-17(25)24(22-16)18-20-21-19(27)23(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,27).
What are the key properties of 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one has a molecular weight of 379.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 53325795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).