2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide

C22H23F3N4O2S — CID 42433877

IUPAC2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCC(C)C(=O)NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O2S/c1-15(2)20(30)26-14-19-27-28-21(32-12-11-31-18-9-4-3-5-10-18)29(19)17-8-6-7-16(13-17)22(23,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)
InChIKeyQFBQMMQCMFBQKM-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.73
Rot. Bonds9

About 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide

2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide (PubChem CID 42433877) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
PubChem CID42433877
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
SMILESCC(C)C(=O)NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O2S/c1-15(2)20(30)26-14-19-27-28-21(32-12-11-31-18-9-4-3-5-10-18)29(19)17-8-6-7-16(13-17)22(23,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30)
InChIKeyQFBQMMQCMFBQKM-UHFFFAOYSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 44912370
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914094
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914414
4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2982109
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 4541995
2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911648
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24573200
2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide (CID 42433877) is 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide is CC(C)C(=O)NCc1nnc(SCCOc2ccccc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide?
The InChIKey is QFBQMMQCMFBQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-15(2)20(30)26-14-19-27-28-21(32-12-11-31-18-9-4-3-5-10-18)29(19)17-8-6-7-16(13-17)22(23,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,30).
What are the key properties of 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide?
2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide has a molecular weight of 464.51 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide is sourced from PubChem (CID 42433877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).