(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide

C24H22BrFN6OS — CID 15944949

About (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide

(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide (PubChem CID 15944949) has the molecular formula C24H22BrFN6OS and a molecular weight of 541.45 g/mol. Its IUPAC name is (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide.

Molecular Properties

• Compound Name: (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
• PubChem CID: 15944949
• Molecular Formula: C24H22BrFN6OS
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.07
• IUPAC Name: (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
• SMILES: Br.CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
• InChI: InChI=1S/C24H21FN6OS.BrH/c1-29-21(17-7-9-18(25)10-8-17)16-33-23(29)20(15-26)22-27-28-24(30-11-13-32-14-12-30)31(22)19-5-3-2-4-6-19;/h2-10,16H,11-14H2,1H3;1H/b23-20-
• InChIKey: SXNFBSRFXNDBPG-QTXBERLJSA-N
• XLogP: 4.69
• TPSA: 70.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?

The IUPAC name of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide (CID 15944949) is (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide.

What is the SMILES notation for (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?

The canonical SMILES for (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide is Br.CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.

What is the InChIKey of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?

The InChIKey is SXNFBSRFXNDBPG-QTXBERLJSA-N. The full InChI is InChI=1S/C24H21FN6OS.BrH/c1-29-21(17-7-9-18(25)10-8-17)16-33-23(29)20(15-26)22-27-28-24(30-11-13-32-14-12-30)31(22)19-5-3-2-4-6-19;/h2-10,16H,11-14H2,1H3;1H/b23-20-;.

What are the key properties of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?

(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide has a molecular weight of 541.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide is sourced from PubChem (CID 15944949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).