N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20F3N5O2S — CID 71006415

IUPACN-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)(F)F)cn3)n2CC)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-3-13-5-7-14(8-6-13)25-17(29)12-31-19-27-26-18(28(19)4-2)16-10-9-15(11-24-16)30-20(21,22)23/h5-11H,3-4,12H2,1-2H3,(H,25,29)
InChIKeyDIICIEGFZKJYEE-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.55
Rot. Bonds8

About N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 71006415) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID71006415
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)(F)F)cn3)n2CC)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-3-13-5-7-14(8-6-13)25-17(29)12-31-19-27-26-18(28(19)4-2)16-10-9-15(11-24-16)30-20(21,22)23/h5-11H,3-4,12H2,1-2H3,(H,25,29)
InChIKeyDIICIEGFZKJYEE-UHFFFAOYSA-N
XLogP4.55
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-[[4-ethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006126
2-[[4-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71006336
2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 162602153
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19636973
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637320
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
2-[[4-ethyl-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 53011806
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42975209
2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005994
2-[[4-ethyl-5-(1-methylimidazo[4,5-c]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 71005999

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 71006415) is N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)(F)F)cn3)n2CC)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DIICIEGFZKJYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-3-13-5-7-14(8-6-13)25-17(29)12-31-19-27-26-18(28(19)4-2)16-10-9-15(11-24-16)30-20(21,22)23/h5-11H,3-4,12H2,1-2H3,(H,25,29).
What are the key properties of N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 71006415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).