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

C22H22N4O5S — CID 19644234

IUPACdimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N4O5S/c1-13-5-8-16(9-6-13)26-14(2)24-25-22(26)32-12-19(27)23-18-11-15(20(28)30-3)7-10-17(18)21(29)31-4/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyONLNGZXGNAYHDQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.19
Rot. Bonds7

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

dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 19644234) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID19644234
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Namedimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N4O5S/c1-13-5-8-16(9-6-13)26-14(2)24-25-22(26)32-12-19(27)23-18-11-15(20(28)30-3)7-10-17(18)21(29)31-4/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyONLNGZXGNAYHDQ-UHFFFAOYSA-N
XLogP3.19
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
N-(2-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538070
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131998
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140956
N-(4-chloro-2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538173
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644229
dimethyl 2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19728420
dimethyl 2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 17304456
4-methoxy-N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3144957
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
methyl 4-ethyl-5-methyl-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17270681
dimethyl 2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19724230

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 19644234) is dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is ONLNGZXGNAYHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-13-5-8-16(9-6-13)26-14(2)24-25-22(26)32-12-19(27)23-18-11-15(20(28)30-3)7-10-17(18)21(29)31-4/h5-11H,12H2,1-4H3,(H,23,27).
What are the key properties of dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 19644234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).