3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine

C22H18N12OS — CID 141360396

About 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine

3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine (PubChem CID 141360396) has the molecular formula C22H18N12OS and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine.

Molecular Properties

• Compound Name: 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine
• PubChem CID: 141360396
• Molecular Formula: C22H18N12OS
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.14
• IUPAC Name: 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine
• SMILES: c1cnnc(C2(c3ccn[nH]3)C(c3ncc[nH]3)N(c3ccco3)N(c3cccs3)N2c2cn[nH]n2)c1
• InChI: InChI=1S/C22H18N12OS/c1-4-15(28-25-8-1)22(16-7-9-26-29-16)20(21-23-10-11-24-21)32(18-5-2-12-35-18)34(19-6-3-13-36-19)33(22)17-14-27-31-30-17/h1-14,20H,(H,23,24)(H,26,29)(H,27,30,31)
• InChIKey: BKGXTJSJSWCMIT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 147.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine?

The IUPAC name of 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine (CID 141360396) is 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine.

What is the SMILES notation for 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine?

The canonical SMILES for 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine is c1cnnc(C2(c3ccn[nH]3)C(c3ncc[nH]3)N(c3ccco3)N(c3cccs3)N2c2cn[nH]n2)c1.

What is the InChIKey of 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine?

The InChIKey is BKGXTJSJSWCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N12OS/c1-4-15(28-25-8-1)22(16-7-9-26-29-16)20(21-23-10-11-24-21)32(18-5-2-12-35-18)34(19-6-3-13-36-19)33(22)17-14-27-31-30-17/h1-14,20H,(H,23,24)(H,26,29)(H,27,30,31).

What are the key properties of 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine?

3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine has a molecular weight of 498.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-2-thiophen-2-yl-3-(2H-triazol-4-yl)triazolidin-4-yl]pyridazine is sourced from PubChem (CID 141360396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).