ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate

C19H21N7O5 — CID 71719767

IUPACethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(CCOC(C)=O)nn3)c2)nn1
InChIInChI=1S/C19H21N7O5/c1-3-30-18(28)12-26-10-16(21-24-26)14-5-4-6-15(9-14)20-19(29)17-11-25(23-22-17)7-8-31-13(2)27/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,20,29)
InChIKeyYLFXJPPYHNMCKF-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.92
Rot. Bonds9

About ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate

ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate (PubChem CID 71719767) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
PubChem CID71719767
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(CCOC(C)=O)nn3)c2)nn1
InChIInChI=1S/C19H21N7O5/c1-3-30-18(28)12-26-10-16(21-24-26)14-5-4-6-15(9-14)20-19(29)17-11-25(23-22-17)7-8-31-13(2)27/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,20,29)
InChIKeyYLFXJPPYHNMCKF-UHFFFAOYSA-N
XLogP0.92
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate (CID 71719767) is ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(CCOC(C)=O)nn3)c2)nn1.
What is the InChIKey of ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
The InChIKey is YLFXJPPYHNMCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-3-30-18(28)12-26-10-16(21-24-26)14-5-4-6-15(9-14)20-19(29)17-11-25(23-22-17)7-8-31-13(2)27/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,20,29).
What are the key properties of ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate?
ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate has a molecular weight of 427.42 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 71719767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).