6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H14Br2N6OS — CID 100828077

About 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 100828077) has the molecular formula C19H14Br2N6OS and a molecular weight of 534.24 g/mol. Its IUPAC name is 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 100828077
• Molecular Formula: C19H14Br2N6OS
• Molecular Weight: 534.24 g/mol
• Exact Mass: 531.93
• IUPAC Name: 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1cc(Br)cc(Br)c1OCc1nn2c(-c3c(C)nc4ccccn34)nnc2s1
• InChI: InChI=1S/C19H14Br2N6OS/c1-10-7-12(20)8-13(21)17(10)28-9-15-25-27-18(23-24-19(27)29-15)16-11(2)22-14-5-3-4-6-26(14)16/h3-8H,9H2,1-2H3
• InChIKey: FHSPNAGXMRFNTO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.24
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 100828077) is 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(Br)cc(Br)c1OCc1nn2c(-c3c(C)nc4ccccn34)nnc2s1.

What is the InChIKey of 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is FHSPNAGXMRFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N6OS/c1-10-7-12(20)8-13(21)17(10)28-9-15-25-27-18(23-24-19(27)29-15)16-11(2)22-14-5-3-4-6-26(14)16/h3-8H,9H2,1-2H3.

What are the key properties of 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 534.24 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dibromo-6-methylphenoxy)methyl]-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 100828077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).