ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate

C17H16N4O3 — CID 657481

IUPACethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H16N4O3/c1-2-24-17(23)12-7-9-13(10-8-12)18-16(22)11-21-15-6-4-3-5-14(15)19-20-21/h3-10H,2,11H2,1H3,(H,18,22)
InChIKeyIALXHXAVVZFRKL-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate (PubChem CID 657481) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
PubChem CID657481
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Nameethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H16N4O3/c1-2-24-17(23)12-7-9-13(10-8-12)18-16(22)11-21-15-6-4-3-5-14(15)19-20-21/h3-10H,2,11H2,1H3,(H,18,22)
InChIKeyIALXHXAVVZFRKL-UHFFFAOYSA-N
XLogP2.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate (CID 657481) is ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
The InChIKey is IALXHXAVVZFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-2-24-17(23)12-7-9-13(10-8-12)18-16(22)11-21-15-6-4-3-5-14(15)19-20-21/h3-10H,2,11H2,1H3,(H,18,22).
What are the key properties of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 657481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).