2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

C21H22Cl2N4O2S — CID 19635167

IUPAC2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCc1ccc(Cl)c(OC(C)c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C21H22Cl2N4O2S/c1-13-4-9-17(23)18(10-13)29-14(2)20-25-26-21(27(20)3)30-12-19(28)24-11-15-5-7-16(22)8-6-15/h4-10,14H,11-12H2,1-3H3,(H,24,28)
InChIKeyZFJASYBXXFPRGO-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.98
Rot. Bonds8

About 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 19635167) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID19635167
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCc1ccc(Cl)c(OC(C)c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C21H22Cl2N4O2S/c1-13-4-9-17(23)18(10-13)29-14(2)20-25-26-21(27(20)3)30-12-19(28)24-11-15-5-7-16(22)8-6-15/h4-10,14H,11-12H2,1-3H3,(H,24,28)
InChIKeyZFJASYBXXFPRGO-UHFFFAOYSA-N
XLogP4.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 19635118
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305747
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19635120
2-[[5-[(1S)-1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 27527870
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643791
3-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17266587
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19638219
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19638225
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 19638259
N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636657
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 43883608
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307723

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 19635167) is 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is Cc1ccc(Cl)c(OC(C)c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2C)c1.
What is the InChIKey of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is ZFJASYBXXFPRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-13-4-9-17(23)18(10-13)29-14(2)20-25-26-21(27(20)3)30-12-19(28)24-11-15-5-7-16(22)8-6-15/h4-10,14H,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 465.41 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 19635167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).