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

C21H14BrN5OS — CID 4206512

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

5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide (PubChem CID 4206512) has the molecular formula C21H14BrN5OS and a molecular weight of 464.35 g/mol. Its IUPAC name is 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 4206512
• Molecular Formula: C21H14BrN5OS
• Molecular Weight: 464.35 g/mol
• Exact Mass: 463.01
• IUPAC Name: 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
• SMILES: Cc1nnc2sc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3)nn12
• InChI: InChI=1S/C21H14BrN5OS/c1-12-24-25-21-27(12)26-20(29-21)13-8-10-14(11-9-13)23-19(28)17-6-2-5-16-15(17)4-3-7-18(16)22/h2-11H,1H3,(H,23,28)
• InChIKey: NHAJDEXIGXLSLM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.35
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide (CID 4206512) is 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide is Cc1nnc2sc(-c3ccc(NC(=O)c4cccc5c(Br)cccc45)cc3)nn12.

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

The InChIKey is NHAJDEXIGXLSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5OS/c1-12-24-25-21-27(12)26-20(29-21)13-8-10-14(11-9-13)23-19(28)17-6-2-5-16-15(17)4-3-7-18(16)22/h2-11H,1H3,(H,23,28).

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

5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide has a molecular weight of 464.35 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4206512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).