2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

C26H23F3N4O2S — CID 42778611

About 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (PubChem CID 42778611) has the molecular formula C26H23F3N4O2S and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
• PubChem CID: 42778611
• Molecular Formula: C26H23F3N4O2S
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
• SMILES: CC(C)Oc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1
• InChI: InChI=1S/C26H23F3N4O2S/c1-17(2)35-25-31-24(18-7-6-8-19(15-18)26(27,28)29)33(32-25)21-13-11-20(12-14-21)30-23(34)16-36-22-9-4-3-5-10-22/h3-15,17H,16H2,1-2H3,(H,30,34)
• InChIKey: UYVXXFCFMHQGJP-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (CID 42778611) is 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is CC(C)Oc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1.

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

The InChIKey is UYVXXFCFMHQGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2S/c1-17(2)35-25-31-24(18-7-6-8-19(15-18)26(27,28)29)33(32-25)21-13-11-20(12-14-21)30-23(34)16-36-22-9-4-3-5-10-22/h3-15,17H,16H2,1-2H3,(H,30,34).

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

2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide has a molecular weight of 512.56 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 42778611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).