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

C16H12BrN5O2S — CID 1285767

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

5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (PubChem CID 1285767) has the molecular formula C16H12BrN5O2S and a molecular weight of 418.28 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
• PubChem CID: 1285767
• Molecular Formula: C16H12BrN5O2S
• Molecular Weight: 418.28 g/mol
• Exact Mass: 416.99
• IUPAC Name: 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Br)o1
• InChI: InChI=1S/C16H12BrN5O2S/c1-8-3-4-10(15-21-22-9(2)19-20-16(22)25-15)7-11(8)18-14(23)12-5-6-13(17)24-12/h3-7H,1-2H3,(H,18,23)
• InChIKey: BXYGWKARWLDVDP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.28
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide (CID 1285767) is 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Br)o1.

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

The InChIKey is BXYGWKARWLDVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2S/c1-8-3-4-10(15-21-22-9(2)19-20-16(22)25-15)7-11(8)18-14(23)12-5-6-13(17)24-12/h3-7H,1-2H3,(H,18,23).

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

5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1285767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).