methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H24N4O5S — CID 3991112

IUPACmethyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2OC)n1C
InChIInChI=1S/C22H24N4O5S/c1-14-9-10-17(18(11-14)29-3)31-12-19-24-25-22(26(19)2)32-13-20(27)23-16-8-6-5-7-15(16)21(28)30-4/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyFSVPTKJTGJQOPG-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.23
Rot. Bonds9

About methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3991112) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3991112
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Namemethyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2OC)n1C
InChIInChI=1S/C22H24N4O5S/c1-14-9-10-17(18(11-14)29-3)31-12-19-24-25-22(26(19)2)32-13-20(27)23-16-8-6-5-7-15(16)21(28)30-4/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyFSVPTKJTGJQOPG-UHFFFAOYSA-N
XLogP3.23
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126353426
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126350005
N-(3-fluorophenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3681363
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126181442
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3946826
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126347958
methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3618630
methyl 2-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4266155
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166234
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500161
dimethyl 2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 17304456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3991112) is methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2OC)n1C.
What is the InChIKey of methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FSVPTKJTGJQOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14-9-10-17(18(11-14)29-3)31-12-19-24-25-22(26(19)2)32-13-20(27)23-16-8-6-5-7-15(16)21(28)30-4/h5-11H,12-13H2,1-4H3,(H,23,27).
What are the key properties of methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 456.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3991112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).