1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C19H24N6O2S — CID 56578186

About 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 56578186) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• PubChem CID: 56578186
• Molecular Formula: C19H24N6O2S
• Molecular Weight: 400.51 g/mol
• Exact Mass: 400.17
• IUPAC Name: 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• SMILES: CCn1c(CCNC(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)n[nH]c1=S
• InChI: InChI=1S/C19H24N6O2S/c1-4-24-16(21-22-19(24)28)9-10-20-18(27)14-7-8-17(26)25(23-14)15-11-12(2)5-6-13(15)3/h5-6,11H,4,7-10H2,1-3H3,(H,20,27)(H,22,28)
• InChIKey: XQXOVVAYBLREEY-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 95.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The IUPAC name of 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 56578186) is 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The canonical SMILES for 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCn1c(CCNC(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)n[nH]c1=S.

What is the InChIKey of 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The InChIKey is XQXOVVAYBLREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-4-24-16(21-22-19(24)28)9-10-20-18(27)14-7-8-17(26)25(23-14)15-11-12(2)5-6-13(15)3/h5-6,11H,4,7-10H2,1-3H3,(H,20,27)(H,22,28).

What are the key properties of 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 56578186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).