N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C31H41F3N4OS — CID 2744145

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

N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2744145) has the molecular formula C31H41F3N4OS and a molecular weight of 574.76 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2744145
• Molecular Formula: C31H41F3N4OS
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.30
• IUPAC Name: N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCCCCCCCCCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H41F3N4OS/c1-4-5-6-7-8-9-10-11-12-17-28-36-37-30(38(28)27-16-14-13-15-26(27)31(32,33)34)40-22-29(39)35-25-20-18-24(19-21-25)23(2)3/h13-16,18-21,23H,4-12,17,22H2,1-3H3,(H,35,39)
• InChIKey: LBFLZFVOSVOBQS-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2744145) is N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCCCCCCCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccccc1C(F)(F)F.

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

The InChIKey is LBFLZFVOSVOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4OS/c1-4-5-6-7-8-9-10-11-12-17-28-36-37-30(38(28)27-16-14-13-15-26(27)31(32,33)34)40-22-29(39)35-25-20-18-24(19-21-25)23(2)3/h13-16,18-21,23H,4-12,17,22H2,1-3H3,(H,35,39).

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

N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 574.76 g/mol, XLogP of 9.21, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2744145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).