4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole

C23H15N15S3 — CID 141214288

About 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole

4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole (PubChem CID 141214288) has the molecular formula C23H15N15S3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole.

Molecular Properties

• Compound Name: 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole
• PubChem CID: 141214288
• Molecular Formula: C23H15N15S3
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.08
• IUPAC Name: 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole
• SMILES: c1cnnc(N2N(c3cnccn3)N(c3nccs3)C(c3csnn3)C2(c2ccsn2)c2ncc3[nH]cnc3n2)c1
• InChI: InChI=1S/C23H15N15S3/c1-2-17(33-30-4-1)37-23(16-3-8-40-34-16,21-27-10-14-20(31-21)29-13-28-14)19(15-12-41-35-32-15)36(22-26-7-9-39-22)38(37)18-11-24-5-6-25-18/h1-13,19H,(H,27,28,29,31)
• InChIKey: KMMCIXWKRVXONF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 167.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole?

The IUPAC name of 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole (CID 141214288) is 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole.

What is the SMILES notation for 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole?

The canonical SMILES for 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole is c1cnnc(N2N(c3cnccn3)N(c3nccs3)C(c3csnn3)C2(c2ccsn2)c2ncc3[nH]cnc3n2)c1.

What is the InChIKey of 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole?

The InChIKey is KMMCIXWKRVXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N15S3/c1-2-17(33-30-4-1)37-23(16-3-8-40-34-16,21-27-10-14-20(31-21)29-13-28-14)19(15-12-41-35-32-15)36(22-26-7-9-39-22)38(37)18-11-24-5-6-25-18/h1-13,19H,(H,27,28,29,31).

What are the key properties of 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole?

4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole has a molecular weight of 597.68 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(7H-purin-2-yl)-2-pyrazin-2-yl-1-pyridazin-3-yl-5-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)triazolidin-4-yl]thiadiazole is sourced from PubChem (CID 141214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).