2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H23F3N4OS — CID 1304438

IUPAC2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4OS/c1-2-14-29-19(13-12-16-8-4-3-5-9-16)27-28-21(29)31-15-20(30)26-18-11-7-6-10-17(18)22(23,24)25/h3-11H,2,12-15H2,1H3,(H,26,30)
InChIKeyFZXLDYNJKWRGTA-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.22
Rot. Bonds9

About 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 1304438) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID1304438
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4OS/c1-2-14-29-19(13-12-16-8-4-3-5-9-16)27-28-21(29)31-15-20(30)26-18-11-7-6-10-17(18)22(23,24)25/h3-11H,2,12-15H2,1H3,(H,26,30)
InChIKeyFZXLDYNJKWRGTA-UHFFFAOYSA-N
XLogP5.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
N-(2-ethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1303761
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 23406322
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1319265
2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19633658
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1082103
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126108124
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1151121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 1304438) is 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FZXLDYNJKWRGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-2-14-29-19(13-12-16-8-4-3-5-9-16)27-28-21(29)31-15-20(30)26-18-11-7-6-10-17(18)22(23,24)25/h3-11H,2,12-15H2,1H3,(H,26,30).
What are the key properties of 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1304438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).