ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate

C19H21N7O5 — CID 71719160

IUPACethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1
InChIInChI=1S/C19H21N7O5/c1-2-30-17(27)11-25-9-15(21-23-25)8-20-19(29)16-10-26(24-22-16)12-18(28)31-13-14-6-4-3-5-7-14/h3-7,9-10H,2,8,11-13H2,1H3,(H,20,29)
InChIKeyFRQPQSKEGGFEOV-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.11
Rot. Bonds10

About ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate

ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 71719160) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
PubChem CID71719160
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1
InChIInChI=1S/C19H21N7O5/c1-2-30-17(27)11-25-9-15(21-23-25)8-20-19(29)16-10-26(24-22-16)12-18(28)31-13-14-6-4-3-5-7-14/h3-7,9-10H,2,8,11-13H2,1H3,(H,20,29)
InChIKeyFRQPQSKEGGFEOV-UHFFFAOYSA-N
XLogP0.11
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate (CID 71719160) is ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1.
What is the InChIKey of ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is FRQPQSKEGGFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-2-30-17(27)11-25-9-15(21-23-25)8-20-19(29)16-10-26(24-22-16)12-18(28)31-13-14-6-4-3-5-7-14/h3-7,9-10H,2,8,11-13H2,1H3,(H,20,29).
What are the key properties of ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 427.42 g/mol, XLogP of 0.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[1-(2-oxo-2-phenylmethoxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 71719160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).