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

C20H20N4O4S — CID 1259320

IUPACmethyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOc1ccccc1-c1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)n[nH]1
InChIInChI=1S/C20H20N4O4S/c1-3-28-16-10-5-4-9-15(16)18-22-20(24-23-18)29-12-17(25)21-14-8-6-7-13(11-14)19(26)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyIPAJDSYINVARKS-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.39
Rot. Bonds8

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

methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1259320) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1259320
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOc1ccccc1-c1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)n[nH]1
InChIInChI=1S/C20H20N4O4S/c1-3-28-16-10-5-4-9-15(16)18-22-20(24-23-18)29-12-17(25)21-14-8-6-7-13(11-14)19(26)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyIPAJDSYINVARKS-UHFFFAOYSA-N
XLogP3.39
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21382921
methyl 3-[[2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 92644572
3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 54575922
2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6946489
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 92644752
N-(3-acetylphenyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7982444
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4855504
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1259320) is methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOc1ccccc1-c1nc(SCC(=O)Nc2cccc(C(=O)OC)c2)n[nH]1.
What is the InChIKey of methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IPAJDSYINVARKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-28-16-10-5-4-9-15(16)18-22-20(24-23-18)29-12-17(25)21-14-8-6-7-13(11-14)19(26)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1259320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).