N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24F2N4O2S — CID 19639050

IUPACN-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2CC)cc1
InChIInChI=1S/C22H24F2N4O2S/c1-4-15-6-9-17(10-7-15)30-14(3)21-26-27-22(28(21)5-2)31-13-20(29)25-19-11-8-16(23)12-18(19)24/h6-12,14H,4-5,13H2,1-3H3,(H,25,29)
InChIKeyQTIDTXRHXXXZQJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.01
Rot. Bonds9

About N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19639050) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19639050
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC NameN-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2CC)cc1
InChIInChI=1S/C22H24F2N4O2S/c1-4-15-6-9-17(10-7-15)30-14(3)21-26-27-22(28(21)5-2)31-13-20(29)25-19-11-8-16(23)12-18(19)24/h6-12,14H,4-5,13H2,1-3H3,(H,25,29)
InChIKeyQTIDTXRHXXXZQJ-UHFFFAOYSA-N
XLogP5.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19639049
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19639017
N-(2-bromo-4-fluorophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883709
2-[[4-ethyl-5-[(1R)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126158890
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19639034
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19639525
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192020
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-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126173657
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867576

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19639050) is N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2CC)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QTIDTXRHXXXZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-4-15-6-9-17(10-7-15)30-14(3)21-26-27-22(28(21)5-2)31-13-20(29)25-19-11-8-16(23)12-18(19)24/h6-12,14H,4-5,13H2,1-3H3,(H,25,29).
What are the key properties of N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.52 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19639050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).