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

C21H22N4O3S — CID 654848

IUPACethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C21H22N4O3S/c1-3-28-20(27)17-10-7-11-18(12-17)22-19(26)14-29-21-24-23-15(2)25(21)13-16-8-5-4-6-9-16/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyYHZDVYAXTORFFY-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.54
Rot. Bonds8

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

ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 654848) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID654848
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C21H22N4O3S/c1-3-28-20(27)17-10-7-11-18(12-17)22-19(26)14-29-21-24-23-15(2)25(21)13-16-8-5-4-6-9-16/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyYHZDVYAXTORFFY-UHFFFAOYSA-N
XLogP3.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 654848) is ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YHZDVYAXTORFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-20(27)17-10-7-11-18(12-17)22-19(26)14-29-21-24-23-15(2)25(21)13-16-8-5-4-6-9-16/h4-12H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 410.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 654848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).