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

C24H25F3N4O2S — CID 19732779

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

2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19732779) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19732779
• Molecular Formula: C24H25F3N4O2S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(OCCCC)cc1
• InChI: InChI=1S/C24H25F3N4O2S/c1-3-5-15-33-18-12-10-17(11-13-18)22-29-30-23(31(22)14-4-2)34-16-21(32)28-20-9-7-6-8-19(20)24(25,26)27/h4,6-13H,2-3,5,14-16H2,1H3,(H,28,32)
• InChIKey: RPUVNIWHRWWRMZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19732779) is 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(OCCCC)cc1.

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

The InChIKey is RPUVNIWHRWWRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-3-5-15-33-18-12-10-17(11-13-18)22-29-30-23(31(22)14-4-2)34-16-21(32)28-20-9-7-6-8-19(20)24(25,26)27/h4,6-13H,2-3,5,14-16H2,1H3,(H,28,32).

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

2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.55 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19732779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).