5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide

C23H18ClN5O2S — CID 17018517

About 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide (PubChem CID 17018517) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
• PubChem CID: 17018517
• Molecular Formula: C23H18ClN5O2S
• Molecular Weight: 463.95 g/mol
• Exact Mass: 463.09
• IUPAC Name: 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
• SMILES: CCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)nn12
• InChI: InChI=1S/C23H18ClN5O2S/c1-2-20-26-27-23-29(20)28-22(32-23)15-8-6-14(7-9-15)13-25-21(30)19-11-10-18(31-19)16-4-3-5-17(24)12-16/h3-12H,2,13H2,1H3,(H,25,30)
• InChIKey: WUZFJMRKXNBPEH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide (CID 17018517) is 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide is CCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)nn12.

What is the InChIKey of 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?

The InChIKey is WUZFJMRKXNBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c1-2-20-26-27-23-29(20)28-22(32-23)15-8-6-14(7-9-15)13-25-21(30)19-11-10-18(31-19)16-4-3-5-17(24)12-16/h3-12H,2,13H2,1H3,(H,25,30).

What are the key properties of 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide?

5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 463.95 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 17018517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).