2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C21H21F3N4O2S — CID 46423616

IUPAC2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NC(C)c2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H21F3N4O2S/c1-13-4-7-17(10-14(13)2)28-12-25-27-20(28)31-11-19(29)26-15(3)16-5-8-18(9-6-16)30-21(22,23)24/h4-10,12,15H,11H2,1-3H3,(H,26,29)
InChIKeyTYODLPVAPMMGFT-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.75
Rot. Bonds7

About 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 46423616) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID46423616
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NC(C)c2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H21F3N4O2S/c1-13-4-7-17(10-14(13)2)28-12-25-27-20(28)31-11-19(29)26-15(3)16-5-8-18(9-6-16)30-21(22,23)24/h4-10,12,15H,11H2,1-3H3,(H,26,29)
InChIKeyTYODLPVAPMMGFT-UHFFFAOYSA-N
XLogP4.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide with MolForge

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51327364
N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 55503742
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
CID 51932707
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19636888
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51729000
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40579299
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487727
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42988138

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 46423616) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NC(C)c2ccc(OC(F)(F)F)cc2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is TYODLPVAPMMGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-13-4-7-17(10-14(13)2)28-12-25-27-20(28)31-11-19(29)26-15(3)16-5-8-18(9-6-16)30-21(22,23)24/h4-10,12,15H,11H2,1-3H3,(H,26,29).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 46423616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).