2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

C23H25F3N4O3S — CID 55523755

About 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (PubChem CID 55523755) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
• PubChem CID: 55523755
• Molecular Formula: C23H25F3N4O3S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
• SMILES: COCCCNC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25F3N4O3S/c1-15(21(31)27-12-5-13-32-2)34-22-29-28-20(16-8-10-19(33-3)11-9-16)30(22)18-7-4-6-17(14-18)23(24,25)26/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,31)
• InChIKey: LGVKQQLCNRLZMH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (CID 55523755) is 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.

What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

The InChIKey is LGVKQQLCNRLZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-15(21(31)27-12-5-13-32-2)34-22-29-28-20(16-8-10-19(33-3)11-9-16)30(22)18-7-4-6-17(14-18)23(24,25)26/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,31).

What are the key properties of 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 494.54 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 55523755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).