4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole

C21H13N15S2 — CID 141035145

About 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole

4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole (PubChem CID 141035145) has the molecular formula C21H13N15S2 and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole.

Molecular Properties

• Compound Name: 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole
• PubChem CID: 141035145
• Molecular Formula: C21H13N15S2
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.09
• IUPAC Name: 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole
• SMILES: c1ccc(C2=NC(c3cccnn3)(c3ccsn3)N(c3cn[nH]n3)C(c3nn[nH]n3)=C2c2csnn2)nc1
• InChI: InChI=1S/C21H13N15S2/c1-2-7-22-12(4-1)18-17(13-11-38-35-26-13)19(20-29-33-34-30-20)36(16-10-24-32-28-16)21(25-18,15-6-9-37-31-15)14-5-3-8-23-27-14/h1-11H,(H,24,28,32)(H,29,30,33,34)
• InChIKey: HLDFSUCADUWXPA-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 188.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole?

The IUPAC name of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole (CID 141035145) is 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole.

What is the SMILES notation for 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole?

The canonical SMILES for 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole is c1ccc(C2=NC(c3cccnn3)(c3ccsn3)N(c3cn[nH]n3)C(c3nn[nH]n3)=C2c2csnn2)nc1.

What is the InChIKey of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole?

The InChIKey is HLDFSUCADUWXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N15S2/c1-2-7-22-12(4-1)18-17(13-11-38-35-26-13)19(20-29-33-34-30-20)36(16-10-24-32-28-16)21(25-18,15-6-9-37-31-15)14-5-3-8-23-27-14/h1-11H,(H,24,28,32)(H,29,30,33,34).

What are the key properties of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole?

4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole has a molecular weight of 539.57 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-pyridazin-3-yl-4-pyridin-2-yl-6-(2H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)pyrimidin-5-yl]thiadiazole is sourced from PubChem (CID 141035145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).