N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22F3N5O2S — CID 55518247

About N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55518247) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55518247
• Molecular Formula: C23H22F3N5O2S
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1n[nH]c(/C=C/c2ccccc2)n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
• InChI: InChI=1S/C23H22F3N5O2S/c24-23(25,26)17-7-8-19(31-10-12-33-13-11-31)18(14-17)27-21(32)15-34-22-28-20(29-30-22)9-6-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,27,32)(H,28,29,30)/b9-6+
• InChIKey: OGRNLDDENJUTQD-RMKNXTFCSA-N
• XLogP: 4.56
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55518247) is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(/C=C/c2ccccc2)n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.

What is the InChIKey of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OGRNLDDENJUTQD-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c24-23(25,26)17-7-8-19(31-10-12-33-13-11-31)18(14-17)27-21(32)15-34-22-28-20(29-30-22)9-6-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,27,32)(H,28,29,30)/b9-6+.

What are the key properties of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55518247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).