2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

C24H26F2N4OS2 — CID 2399962

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

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 2399962) has the molecular formula C24H26F2N4OS2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
• PubChem CID: 2399962
• Molecular Formula: C24H26F2N4OS2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H26F2N4OS2/c1-5-14-30-21(16-6-8-17(9-7-16)24(2,3)4)28-29-23(30)32-15-20(31)27-18-10-12-19(13-11-18)33-22(25)26/h5-13,22H,1,14-15H2,2-4H3,(H,27,31)
• InChIKey: AFPZEBDTZMPWKJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.47
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-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 2399962) is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

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

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

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

The InChIKey is AFPZEBDTZMPWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4OS2/c1-5-14-30-21(16-6-8-17(9-7-16)24(2,3)4)28-29-23(30)32-15-20(31)27-18-10-12-19(13-11-18)33-22(25)26/h5-13,22H,1,14-15H2,2-4H3,(H,27,31).

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

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 488.63 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 2399962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).