4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole

C22H11N15OS2 — CID 141196409

About 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole

4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole (PubChem CID 141196409) has the molecular formula C22H11N15OS2 and a molecular weight of 565.57 g/mol. Its IUPAC name is 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole
• PubChem CID: 141196409
• Molecular Formula: C22H11N15OS2
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.07
• IUPAC Name: 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole
• SMILES: c1c[nH]c(-c2c(-c3conn3)c(-c3csnn3)c(-c3c[nH]nn3)c3c(-c4nnn[nH]4)c(-c4ccsn4)nnc23)c1
• InChI: InChI=1S/C22H11N15OS2/c1-2-9(23-4-1)17-15(12-7-38-36-26-12)16(13-8-40-37-27-13)14(11-6-24-33-25-11)18-19(22-30-34-35-31-22)20(28-29-21(17)18)10-3-5-39-32-10/h1-8,23H,(H,24,25,33)(H,30,31,34,35)
• InChIKey: VBRKKEJRBDDIPA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 215.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole?

The IUPAC name of 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole (CID 141196409) is 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole.

What is the SMILES notation for 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole?

The canonical SMILES for 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole is c1c[nH]c(-c2c(-c3conn3)c(-c3csnn3)c(-c3c[nH]nn3)c3c(-c4nnn[nH]4)c(-c4ccsn4)nnc23)c1.

What is the InChIKey of 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole?

The InChIKey is VBRKKEJRBDDIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N15OS2/c1-2-9(23-4-1)17-15(12-7-38-36-26-12)16(13-8-40-37-27-13)14(11-6-24-33-25-11)18-19(22-30-34-35-31-22)20(28-29-21(17)18)10-3-5-39-32-10/h1-8,23H,(H,24,25,33)(H,30,31,34,35).

What are the key properties of 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole?

4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole has a molecular weight of 565.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole is sourced from PubChem (CID 141196409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).