dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C23H23ClN4O6S — CID 17269738

IUPACdimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C23H23ClN4O6S/c1-4-28-19(12-34-16-8-6-15(24)7-9-16)26-27-23(28)35-13-20(29)25-18-11-14(21(30)32-2)5-10-17(18)22(31)33-3/h5-11H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyMMBOMNATKMYGJY-UHFFFAOYSA-N
MW518.98 g/mol
LogP3.83
Rot. Bonds10

About dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 17269738) has the molecular formula C23H23ClN4O6S and a molecular weight of 518.98 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID17269738
Molecular FormulaC23H23ClN4O6S
Molecular Weight518.98 g/mol
Exact Mass518.10
IUPAC Namedimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C23H23ClN4O6S/c1-4-28-19(12-34-16-8-6-15(24)7-9-16)26-27-23(28)35-13-20(29)25-18-11-14(21(30)32-2)5-10-17(18)22(31)33-3/h5-11H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyMMBOMNATKMYGJY-UHFFFAOYSA-N
XLogP3.83
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2042988
4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3921830
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045223
dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 21167148
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154874
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042613
N-(4-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633639
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1135025
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633368
dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 21166704
dimethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19640263
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 17269738) is dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is MMBOMNATKMYGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6S/c1-4-28-19(12-34-16-8-6-15(24)7-9-16)26-27-23(28)35-13-20(29)25-18-11-14(21(30)32-2)5-10-17(18)22(31)33-3/h5-11H,4,12-13H2,1-3H3,(H,25,29).
What are the key properties of dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 518.98 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 17269738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).