2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole

C27H21N15S — CID 141196401

About 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole

2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole (PubChem CID 141196401) has the molecular formula C27H21N15S and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole
• PubChem CID: 141196401
• Molecular Formula: C27H21N15S
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.18
• IUPAC Name: 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole
• SMILES: c1cnc(C2(c3ccn[nH]3)N(c3cnccn3)N(c3ccc[nH]3)N(c3nccs3)C2(c2cccnn2)c2ncc[nH]2)nc1
• InChI: InChI=1S/C27H21N15S/c1-4-19(38-36-10-1)27(24-33-14-15-34-24)26(20-6-11-37-39-20,23-31-8-3-9-32-23)40(22-18-28-12-13-30-22)42(21-5-2-7-29-21)41(27)25-35-16-17-43-25/h1-18,29H,(H,33,34)(H,37,39)
• InChIKey: DFIGWXMLNLAWRT-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole (CID 141196401) is 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole.

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

The canonical SMILES for 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole is c1cnc(C2(c3ccn[nH]3)N(c3cnccn3)N(c3ccc[nH]3)N(c3nccs3)C2(c2cccnn2)c2ncc[nH]2)nc1.

What is the InChIKey of 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole?

The InChIKey is DFIGWXMLNLAWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N15S/c1-4-19(38-36-10-1)27(24-33-14-15-34-24)26(20-6-11-37-39-20,23-31-8-3-9-32-23)40(22-18-28-12-13-30-22)42(21-5-2-7-29-21)41(27)25-35-16-17-43-25/h1-18,29H,(H,33,34)(H,37,39).

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

2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole has a molecular weight of 587.64 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)triazolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 141196401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).