N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C24H22F3N5O2S2 — CID 11713521

About N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 11713521) has the molecular formula C24H22F3N5O2S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
• PubChem CID: 11713521
• Molecular Formula: C24H22F3N5O2S2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide
• SMILES: O=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(SC(F)(F)F)cc1
• InChI: InChI=1S/C24H22F3N5O2S2/c25-24(26,27)36-21-10-6-18(7-11-21)22(33)30-23-29-19(16-35-23)15-34-20-8-4-17(5-9-20)3-1-2-13-32-14-12-28-31-32/h4-12,14,16H,1-3,13,15H2,(H,29,30,33)
• InChIKey: LEHGOLFNRRXITR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?

The IUPAC name of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 11713521) is N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

What is the SMILES notation for N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?

The canonical SMILES for N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is O=C(Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)cs1)c1ccc(SC(F)(F)F)cc1.

What is the InChIKey of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?

The InChIKey is LEHGOLFNRRXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S2/c25-24(26,27)36-21-10-6-18(7-11-21)22(33)30-23-29-19(16-35-23)15-34-20-8-4-17(5-9-20)3-1-2-13-32-14-12-28-31-32/h4-12,14,16H,1-3,13,15H2,(H,29,30,33).

What are the key properties of N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide?

N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 11713521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).