2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19ClN4O3S — CID 1154871

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O
InChIInChI=1S/C19H19ClN4O3S/c1-2-26-16-6-4-3-5-15(16)24-18(22-23-19(24)28-12-17(21)25)11-27-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H2,21,25)
InChIKeyYSZPVZBWWRJIFV-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.48
Rot. Bonds9

About 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154871) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154871
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O
InChIInChI=1S/C19H19ClN4O3S/c1-2-26-16-6-4-3-5-15(16)24-18(22-23-19(24)28-12-17(21)25)11-27-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H2,21,25)
InChIKeyYSZPVZBWWRJIFV-UHFFFAOYSA-N
XLogP3.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1431629
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
2-[[5-[(4-chlorophenoxy)methyl]-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818570
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5216354
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154871) is 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-n1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YSZPVZBWWRJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-2-26-16-6-4-3-5-15(16)24-18(22-23-19(24)28-12-17(21)25)11-27-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H2,21,25).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.91 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).