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

C23H24N4O6S — CID 17304383

IUPACdimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H24N4O6S/c1-14-7-5-6-8-18(14)33-12-19-25-26-23(27(19)2)34-13-20(28)24-17-10-15(21(29)31-3)9-16(11-17)22(30)32-4/h5-11H,12-13H2,1-4H3,(H,24,28)
InChIKeyWKUILYMAXIKHRG-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.01
Rot. Bonds9

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

dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17304383) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID17304383
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Namedimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H24N4O6S/c1-14-7-5-6-8-18(14)33-12-19-25-26-23(27(19)2)34-13-20(28)24-17-10-15(21(29)31-3)9-16(11-17)22(30)32-4/h5-11H,12-13H2,1-4H3,(H,24,28)
InChIKeyWKUILYMAXIKHRG-UHFFFAOYSA-N
XLogP3.01
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3944669
methyl 3-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3146101
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
dimethyl 5-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19731864
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1154776
1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498161
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
methyl 3-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163715
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166234

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 17304383) is dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is WKUILYMAXIKHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-14-7-5-6-8-18(14)33-12-19-25-26-23(27(19)2)34-13-20(28)24-17-10-15(21(29)31-3)9-16(11-17)22(30)32-4/h5-11H,12-13H2,1-4H3,(H,24,28).
What are the key properties of dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 484.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17304383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).