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

C23H19ClF3N5O2S — CID 2475238

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

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide (PubChem CID 2475238) has the molecular formula C23H19ClF3N5O2S and a molecular weight of 521.95 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
• PubChem CID: 2475238
• Molecular Formula: C23H19ClF3N5O2S
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.09
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
• SMILES: CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C(F)(F)F)c2)on1
• InChI: InChI=1S/C23H19ClF3N5O2S/c1-13(2)18-11-20(34-31-18)28-19(33)12-35-22-30-29-21(16-8-3-4-9-17(16)24)32(22)15-7-5-6-14(10-15)23(25,26)27/h3-11,13H,12H2,1-2H3,(H,28,33)
• InChIKey: JVMGGWSFVKKOSC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide (CID 2475238) is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide.

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

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide is CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C(F)(F)F)c2)on1.

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

The InChIKey is JVMGGWSFVKKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2S/c1-13(2)18-11-20(34-31-18)28-19(33)12-35-22-30-29-21(16-8-3-4-9-17(16)24)32(22)15-7-5-6-14(10-15)23(25,26)27/h3-11,13H,12H2,1-2H3,(H,28,33).

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

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide has a molecular weight of 521.95 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 2475238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).