1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone

C24H23ClN4O2S — CID 56689910

About 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone

1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 56689910) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
• PubChem CID: 56689910
• Molecular Formula: C24H23ClN4O2S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.12
• IUPAC Name: 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
• SMILES: CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N2CCOCC2)c(Cl)c1
• InChI: InChI=1S/C24H23ClN4O2S/c1-17(30)23-26-29(18-6-3-2-4-7-18)24(22-8-5-15-32-22)28(23)19-9-10-21(20(25)16-19)27-11-13-31-14-12-27/h2-10,15-16,24H,11-14H2,1H3
• InChIKey: CRZQZUTWRUVLSA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 48.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?

The IUPAC name of 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone (CID 56689910) is 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone.

What is the SMILES notation for 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?

The canonical SMILES for 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N2CCOCC2)c(Cl)c1.

What is the InChIKey of 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?

The InChIKey is CRZQZUTWRUVLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-17(30)23-26-29(18-6-3-2-4-7-18)24(22-8-5-15-32-22)28(23)19-9-10-21(20(25)16-19)27-11-13-31-14-12-27/h2-10,15-16,24H,11-14H2,1H3.

What are the key properties of 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone?

1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 466.99 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-4-morpholin-4-ylphenyl)-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 56689910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).