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

C20H20N4O3S — CID 2201536

IUPACethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-27-19(26)15-9-11-16(12-10-15)21-18(25)13-28-20-23-22-14(2)24(20)17-7-5-4-6-8-17/h4-12H,3,13H2,1-2H3,(H,21,25)
InChIKeyZSBRJDWBXDGCEU-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.48
Rot. Bonds7

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

ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2201536) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2201536
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-27-19(26)15-9-11-16(12-10-15)21-18(25)13-28-20-23-22-14(2)24(20)17-7-5-4-6-8-17/h4-12H,3,13H2,1-2H3,(H,21,25)
InChIKeyZSBRJDWBXDGCEU-UHFFFAOYSA-N
XLogP3.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 2201536) is ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZSBRJDWBXDGCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-27-19(26)15-9-11-16(12-10-15)21-18(25)13-28-20-23-22-14(2)24(20)17-7-5-4-6-8-17/h4-12H,3,13H2,1-2H3,(H,21,25).
What are the key properties of ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2201536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).