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

C20H19N5O2S — CID 51039184

IUPAC6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(C)cc3)C(=O)CC2)cc1
InChIInChI=1S/C20H19N5O2S/c1-13-3-7-15(8-4-13)24-19(21-22-20(24)28)25-18(26)12-11-17(23-25)14-5-9-16(27-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,28)
InChIKeyKGGWPFAQRLZAGZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.78
Rot. Bonds4

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

6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one (PubChem CID 51039184) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one
PubChem CID51039184
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(C)cc3)C(=O)CC2)cc1
InChIInChI=1S/C20H19N5O2S/c1-13-3-7-15(8-4-13)24-19(21-22-20(24)28)25-18(26)12-11-17(23-25)14-5-9-16(27-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,28)
InChIKeyKGGWPFAQRLZAGZ-UHFFFAOYSA-N
XLogP3.78
TPSA75.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.78
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-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one (CID 51039184) is 6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-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-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one is COc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(C)cc3)C(=O)CC2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one?
The InChIKey is KGGWPFAQRLZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-3-7-15(8-4-13)24-19(21-22-20(24)28)25-18(26)12-11-17(23-25)14-5-9-16(27-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,28).
What are the key properties of 6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one?
6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one has a molecular weight of 393.47 g/mol, XLogP of 3.78, 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-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 51039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).