4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole

C22H14N12OS3 — CID 140978234

About 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole

4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole (PubChem CID 140978234) has the molecular formula C22H14N12OS3 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole
• PubChem CID: 140978234
• Molecular Formula: C22H14N12OS3
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.06
• IUPAC Name: 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole
• SMILES: c1ccc(C2=C(c3csnn3)N(c3conn3)N(c3ccsn3)N(c3nccs3)C2c2ncccn2)nc1
• InChI: InChI=1S/C22H14N12OS3/c1-2-6-23-14(4-1)18-19(15-13-38-31-27-15)32(17-12-35-30-28-17)34(16-5-10-37-29-16)33(22-26-9-11-36-22)20(18)21-24-7-3-8-25-21/h1-13,20H
• InChIKey: MSHVXUMEQUSQSE-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 138.87 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole?

The IUPAC name of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole (CID 140978234) is 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole.

What is the SMILES notation for 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole?

The canonical SMILES for 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole is c1ccc(C2=C(c3csnn3)N(c3conn3)N(c3ccsn3)N(c3nccs3)C2c2ncccn2)nc1.

What is the InChIKey of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole?

The InChIKey is MSHVXUMEQUSQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N12OS3/c1-2-6-23-14(4-1)18-19(15-13-38-31-27-15)32(17-12-35-30-28-17)34(16-5-10-37-29-16)33(22-26-9-11-36-22)20(18)21-24-7-3-8-25-21/h1-13,20H.

What are the key properties of 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole?

4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole has a molecular weight of 558.64 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-pyridin-2-yl-4-pyrimidin-2-yl-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-4H-triazin-1-yl]oxadiazole is sourced from PubChem (CID 140978234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).