4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole

C19H12N14OS2 — CID 141121728

About 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole

4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole (PubChem CID 141121728) has the molecular formula C19H12N14OS2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole
• PubChem CID: 141121728
• Molecular Formula: C19H12N14OS2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.08
• IUPAC Name: 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole
• SMILES: c1c[nH]c(N2C(c3ccsn3)=C(c3conn3)C(c3cn[nH]n3)=C(c3nn[nH]n3)C2c2csnn2)c1
• InChI: InChI=1S/C19H12N14OS2/c1-2-13(20-4-1)33-17(9-3-5-35-27-9)15(11-7-34-31-23-11)14(10-6-21-28-22-10)16(19-25-29-30-26-19)18(33)12-8-36-32-24-12/h1-8,18,20H,(H,21,22,28)(H,25,26,29,30)
• InChIKey: XLWFRIPKRZEQAR-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 192.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole (CID 141121728) is 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole.

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

The canonical SMILES for 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole is c1c[nH]c(N2C(c3ccsn3)=C(c3conn3)C(c3cn[nH]n3)=C(c3nn[nH]n3)C2c2csnn2)c1.

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

The InChIKey is XLWFRIPKRZEQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N14OS2/c1-2-13(20-4-1)33-17(9-3-5-35-27-9)15(11-7-34-31-23-11)14(10-6-21-28-22-10)16(19-25-29-30-26-19)18(33)12-8-36-32-24-12/h1-8,18,20H,(H,21,22,28)(H,25,26,29,30).

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

4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole has a molecular weight of 516.54 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole is sourced from PubChem (CID 141121728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).