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

C18H13BrClN5OS — CID 39380698

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

5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 39380698) has the molecular formula C18H13BrClN5OS and a molecular weight of 462.76 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• PubChem CID: 39380698
• Molecular Formula: C18H13BrClN5OS
• Molecular Weight: 462.76 g/mol
• Exact Mass: 460.97
• IUPAC Name: 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• SMILES: Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C18H13BrClN5OS/c1-9-3-4-11(17-24-25-10(2)22-23-18(25)27-17)7-15(9)21-16(26)13-8-12(19)5-6-14(13)20/h3-8H,1-2H3,(H,21,26)
• InChIKey: CXUAOICYQGHYGU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 39380698) is 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(Br)ccc1Cl.

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

The InChIKey is CXUAOICYQGHYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5OS/c1-9-3-4-11(17-24-25-10(2)22-23-18(25)27-17)7-15(9)21-16(26)13-8-12(19)5-6-14(13)20/h3-8H,1-2H3,(H,21,26).

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

5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 462.76 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 39380698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).