(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C25H21FN4OS — CID 41119066

About (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 41119066) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 41119066
• Molecular Formula: C25H21FN4OS
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.14
• IUPAC Name: (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccccc1
• InChI: InChI=1S/C25H21FN4OS/c1-2-17-30-23(19-11-7-4-8-12-19)28-29-25(30)32-22(18-9-5-3-6-10-18)24(31)27-21-15-13-20(26)14-16-21/h2-16,22H,1,17H2,(H,27,31)/t22-/m1/s1
• InChIKey: XCMFLYGVLPHBDZ-JOCHJYFZSA-N
• XLogP: 5.74
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 41119066) is (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccccc1.

What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is XCMFLYGVLPHBDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-2-17-30-23(19-11-7-4-8-12-19)28-29-25(30)32-22(18-9-5-3-6-10-18)24(31)27-21-15-13-20(26)14-16-21/h2-16,22H,1,17H2,(H,27,31)/t22-/m1/s1.

What are the key properties of (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 41119066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).