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

C20H12ClN5O2S — CID 5032752

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

5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 5032752) has the molecular formula C20H12ClN5O2S and a molecular weight of 421.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
• PubChem CID: 5032752
• Molecular Formula: C20H12ClN5O2S
• Molecular Weight: 421.87 g/mol
• Exact Mass: 421.04
• IUPAC Name: 5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1ccc(-c2cccc(Cl)c2)o1
• InChI: InChI=1S/C20H12ClN5O2S/c21-14-3-1-2-13(10-14)16-8-9-17(28-16)18(27)23-15-6-4-12(5-7-15)19-25-26-11-22-24-20(26)29-19/h1-11H,(H,23,27)
• InChIKey: HQJRWYCWWLCXQM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.87
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 5032752) is 5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1ccc(-c2cccc(Cl)c2)o1.

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

The InChIKey is HQJRWYCWWLCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O2S/c21-14-3-1-2-13(10-14)16-8-9-17(28-16)18(27)23-15-6-4-12(5-7-15)19-25-26-11-22-24-20(26)29-19/h1-11H,(H,23,27).

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

5-(3-chlorophenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide has a molecular weight of 421.87 g/mol, XLogP of 5.02, 4 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-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 5032752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).