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

C20H16N12S3 — CID 141328720

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

4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole (PubChem CID 141328720) has the molecular formula C20H16N12S3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole.

Molecular Properties

• Compound Name: 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole
• PubChem CID: 141328720
• Molecular Formula: C20H16N12S3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.08
• IUPAC Name: 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole
• SMILES: c1c[nH]c(N2C(c3ncc[nH]3)C(c3ccn[nH]3)(c3nccs3)N(c3ccsn3)N2c2csnn2)c1
• InChI: InChI=1S/C20H16N12S3/c1-2-14(21-5-1)30-17(18-22-7-8-23-18)20(13-3-6-25-26-13,19-24-9-11-33-19)31(15-4-10-34-28-15)32(30)16-12-35-29-27-16/h1-12,17,21H,(H,22,23)(H,25,26)
• InChIKey: ZQDSTKLGTXLALX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole (CID 141328720) is 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole.

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

The canonical SMILES for 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole is c1c[nH]c(N2C(c3ncc[nH]3)C(c3ccn[nH]3)(c3nccs3)N(c3ccsn3)N2c2csnn2)c1.

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

The InChIKey is ZQDSTKLGTXLALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N12S3/c1-2-14(21-5-1)30-17(18-22-7-8-23-18)20(13-3-6-25-26-13,19-24-9-11-33-19)31(15-4-10-34-28-15)32(30)16-12-35-29-27-16/h1-12,17,21H,(H,22,23)(H,25,26).

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

4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole has a molecular weight of 520.63 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole is sourced from PubChem (CID 141328720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).