2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C23H24F2N4O2S — CID 17307655

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 17307655) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 17307655
• Molecular Formula: C23H24F2N4O2S
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C23H24F2N4O2S/c1-4-13-29-21(17-7-11-19(12-8-17)31-22(24)25)27-28-23(29)32-14-20(30)26-18-9-5-16(6-10-18)15(2)3/h4-12,15,22H,1,13-14H2,2-3H3,(H,26,30)
• InChIKey: AUBCWMGYGXRJCU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 17307655) is 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is AUBCWMGYGXRJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c1-4-13-29-21(17-7-11-19(12-8-17)31-22(24)25)27-28-23(29)32-14-20(30)26-18-9-5-16(6-10-18)15(2)3/h4-12,15,22H,1,13-14H2,2-3H3,(H,26,30).

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 458.53 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 17307655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).