2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide

C23H21F3N6OS — CID 60576217

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide (PubChem CID 60576217) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
• PubChem CID: 60576217
• Molecular Formula: C23H21F3N6OS
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)nnc1-c1ccccc1C
• InChI: InChI=1S/C23H21F3N6OS/c1-3-31-21(18-7-5-4-6-15(18)2)29-30-22(31)34-14-20(33)28-16-8-10-17(11-9-16)32-19(12-13-27-32)23(24,25)26/h4-13H,3,14H2,1-2H3,(H,28,33)
• InChIKey: XSQAZFIPGSOKSB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide (CID 60576217) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide is CCn1c(SCC(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)nnc1-c1ccccc1C.

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

The InChIKey is XSQAZFIPGSOKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-3-31-21(18-7-5-4-6-15(18)2)29-30-22(31)34-14-20(33)28-16-8-10-17(11-9-16)32-19(12-13-27-32)23(24,25)26/h4-13H,3,14H2,1-2H3,(H,28,33).

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

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide has a molecular weight of 486.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 60576217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).