3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole

C25H18N14S — CID 141035244

About 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole

3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole (PubChem CID 141035244) has the molecular formula C25H18N14S and a molecular weight of 546.58 g/mol. Its IUPAC name is 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole
• PubChem CID: 141035244
• Molecular Formula: C25H18N14S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.16
• IUPAC Name: 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole
• SMILES: c1ccc(N2C(c3ncccn3)=C(c3cnccn3)NC(c3cccnn3)(c3ccn[nH]3)N2c2ncsn2)nc1
• InChI: InChI=1S/C25H18N14S/c1-2-8-28-20(6-1)38-22(23-29-9-4-10-30-23)21(17-15-26-13-14-27-17)34-25(19-7-12-33-36-19,18-5-3-11-32-35-18)39(38)24-31-16-40-37-24/h1-16,34H,(H,33,36)
• InChIKey: CPZSTUSSHHQHTK-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 163.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole (CID 141035244) is 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole.

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

The canonical SMILES for 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole is c1ccc(N2C(c3ncccn3)=C(c3cnccn3)NC(c3cccnn3)(c3ccn[nH]3)N2c2ncsn2)nc1.

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

The InChIKey is CPZSTUSSHHQHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N14S/c1-2-8-28-20(6-1)38-22(23-29-9-4-10-30-23)21(17-15-26-13-14-27-17)34-25(19-7-12-33-36-19,18-5-3-11-32-35-18)39(38)24-31-16-40-37-24/h1-16,34H,(H,33,36).

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

3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole has a molecular weight of 546.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-4H-1,2,4-triazin-2-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 141035244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).