4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole

C19H14N12O3S — CID 141104599

About 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole

4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole (PubChem CID 141104599) has the molecular formula C19H14N12O3S and a molecular weight of 490.47 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole
• PubChem CID: 141104599
• Molecular Formula: C19H14N12O3S
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.10
• IUPAC Name: 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole
• SMILES: c1cc(C2N(c3conn3)N(c3nccs3)N(c3ncco3)C2(c2ccon2)c2ncc[nH]2)[nH]n1
• InChI: InChI=1S/C19H14N12O3S/c1-3-24-25-12(1)15-19(13-2-8-33-27-13,16-20-4-5-21-16)30(17-22-6-9-32-17)31(18-23-7-10-35-18)29(15)14-11-34-28-26-14/h1-11,15H,(H,20,21)(H,24,25)
• InChIKey: MADULNPGMUEVAV-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 170.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole?

The IUPAC name of 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole (CID 141104599) is 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole.

What is the SMILES notation for 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole?

The canonical SMILES for 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole is c1cc(C2N(c3conn3)N(c3nccs3)N(c3ncco3)C2(c2ccon2)c2ncc[nH]2)[nH]n1.

What is the InChIKey of 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole?

The InChIKey is MADULNPGMUEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N12O3S/c1-3-24-25-12(1)15-19(13-2-8-33-27-13,16-20-4-5-21-16)30(17-22-6-9-32-17)31(18-23-7-10-35-18)29(15)14-11-34-28-26-14/h1-11,15H,(H,20,21)(H,24,25).

What are the key properties of 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole?

4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole has a molecular weight of 490.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)triazolidin-1-yl]oxadiazole is sourced from PubChem (CID 141104599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).