5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C22H20Cl2FN5OS — CID 16807782

About 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16807782) has the molecular formula C22H20Cl2FN5OS and a molecular weight of 492.41 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 16807782
• Molecular Formula: C22H20Cl2FN5OS
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.07
• IUPAC Name: 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc(C(c3ccc(Cl)c(Cl)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
• InChI: InChI=1S/C22H20Cl2FN5OS/c1-13-26-22-30(27-13)21(31)20(32-22)19(14-6-7-15(23)16(24)12-14)29-10-8-28(9-11-29)18-5-3-2-4-17(18)25/h2-7,12,19,31H,8-11H2,1H3
• InChIKey: FKEXLARGDYNLCB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16807782) is 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc(Cl)c(Cl)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is FKEXLARGDYNLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5OS/c1-13-26-22-30(27-13)21(31)20(32-22)19(14-6-7-15(23)16(24)12-14)29-10-8-28(9-11-29)18-5-3-2-4-17(18)25/h2-7,12,19,31H,8-11H2,1H3.

What are the key properties of 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 492.41 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16807782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).