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

C19H15N13OS2 — CID 140971280

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

4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole (PubChem CID 140971280) has the molecular formula C19H15N13OS2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole
• PubChem CID: 140971280
• Molecular Formula: C19H15N13OS2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.10
• IUPAC Name: 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole
• SMILES: c1c[nH]c(C2(c3csnn3)C(c3conn3)N(c3ncc[nH]3)N(c3ccn[nH]3)N2c2ccsn2)c1
• InChI: InChI=1S/C19H15N13OS2/c1-2-13(20-5-1)19(14-11-35-29-25-14)17(12-10-33-28-24-12)30(18-21-7-8-22-18)32(15-3-6-23-26-15)31(19)16-4-9-34-27-16/h1-11,17,20H,(H,21,22)(H,23,26)
• InChIKey: LACBWOURXBECSQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 160.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole (CID 140971280) is 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole.

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

The canonical SMILES for 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole is c1c[nH]c(C2(c3csnn3)C(c3conn3)N(c3ncc[nH]3)N(c3ccn[nH]3)N2c2ccsn2)c1.

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

The InChIKey is LACBWOURXBECSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N13OS2/c1-2-13(20-5-1)19(14-11-35-29-25-14)17(12-10-33-28-24-12)30(18-21-7-8-22-18)32(15-3-6-23-26-15)31(19)16-4-9-34-27-16/h1-11,17,20H,(H,21,22)(H,23,26).

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

4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole has a molecular weight of 505.55 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-1-(1,2-thiazol-3-yl)triazolidin-4-yl]oxadiazole is sourced from PubChem (CID 140971280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).