2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C21H21Cl3N4O2S — CID 126362126

IUPAC2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1
InChIInChI=1S/C21H21Cl3N4O2S/c1-4-13-5-7-15(8-6-13)30-12(2)20-26-27-21(28(20)3)31-11-18(29)25-19-16(23)9-14(22)10-17(19)24/h5-10,12H,4,11H2,1-3H3,(H,25,29)/t12-/m1/s1
InChIKeyGZHLWPSUVGGBKL-GFCCVEGCSA-N
MW499.85 g/mol
LogP6.21
Rot. Bonds8

About 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 126362126) has the molecular formula C21H21Cl3N4O2S and a molecular weight of 499.85 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID126362126
Molecular FormulaC21H21Cl3N4O2S
Molecular Weight499.85 g/mol
Exact Mass498.05
IUPAC Name2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1
InChIInChI=1S/C21H21Cl3N4O2S/c1-4-13-5-7-15(8-6-13)30-12(2)20-26-27-21(28(20)3)31-11-18(29)25-19-16(23)9-14(22)10-17(19)24/h5-10,12H,4,11H2,1-3H3,(H,25,29)/t12-/m1/s1
InChIKeyGZHLWPSUVGGBKL-GFCCVEGCSA-N
XLogP6.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021213
3-[[2-[[5-[(1S)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124553570
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19638225
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 2192183
N-benzyl-2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638946
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19639049
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 19638259
methyl 2-chloro-5-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43883582
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 19639462
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19641108
N-(3-chlorophenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634817

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 126362126) is 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1.
What is the InChIKey of 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is GZHLWPSUVGGBKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2S/c1-4-13-5-7-15(8-6-13)30-12(2)20-26-27-21(28(20)3)31-11-18(29)25-19-16(23)9-14(22)10-17(19)24/h5-10,12H,4,11H2,1-3H3,(H,25,29)/t12-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 499.85 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 126362126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).