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

C25H21ClFN5O2S — CID 16810273

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

5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16810273) has the molecular formula C25H21ClFN5O2S and a molecular weight of 509.99 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 16810273
• Molecular Formula: C25H21ClFN5O2S
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.11
• IUPAC Name: 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Oc1c(C(c2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C25H21ClFN5O2S/c26-17-5-3-16(4-6-17)21(31-13-11-30(12-14-31)19-9-7-18(27)8-10-19)22-24(33)32-25(35-22)28-23(29-32)20-2-1-15-34-20/h1-10,15,21,33H,11-14H2
• InChIKey: JJQIUBHIJCBAQS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16810273) is 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c(C(c2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12.

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

The InChIKey is JJQIUBHIJCBAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2S/c26-17-5-3-16(4-6-17)21(31-13-11-30(12-14-31)19-9-7-18(27)8-10-19)22-24(33)32-25(35-22)28-23(29-32)20-2-1-15-34-20/h1-10,15,21,33H,11-14H2.

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

5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 509.99 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16810273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).