3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C22H19N5OS — CID 97466097

About 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 97466097) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 97466097
• Molecular Formula: C22H19N5OS
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.13
• IUPAC Name: 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: c1ccc([C@H]2CCN(Cc3nn4c(-c5cc6ccccc6o5)nnc4s3)C2)cc1
• InChI: InChI=1S/C22H19N5OS/c1-2-6-15(7-3-1)17-10-11-26(13-17)14-20-25-27-21(23-24-22(27)29-20)19-12-16-8-4-5-9-18(16)28-19/h1-9,12,17H,10-11,13-14H2/t17-/m0/s1
• InChIKey: ZMQRJTHTONOTAN-KRWDZBQOSA-N
• XLogP: 4.59
• TPSA: 59.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 97466097) is 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc([C@H]2CCN(Cc3nn4c(-c5cc6ccccc6o5)nnc4s3)C2)cc1.

What is the InChIKey of 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is ZMQRJTHTONOTAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-2-6-15(7-3-1)17-10-11-26(13-17)14-20-25-27-21(23-24-22(27)29-20)19-12-16-8-4-5-9-18(16)28-19/h1-9,12,17H,10-11,13-14H2/t17-/m0/s1.

What are the key properties of 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 401.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 97466097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).