benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate

C19H21N7O5 — CID 71716120

IUPACbenzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate
SMILESCC(=O)OCCn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1
InChIInChI=1S/C19H21N7O5/c1-14(27)30-8-7-25-10-16(21-23-25)9-20-19(29)17-11-26(24-22-17)12-18(28)31-13-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-13H2,1H3,(H,20,29)
InChIKeyFLLVXCTXZLPIQR-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.11
Rot. Bonds10

About benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate

benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate (PubChem CID 71716120) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate
PubChem CID71716120
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Namebenzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate
SMILESCC(=O)OCCn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1
InChIInChI=1S/C19H21N7O5/c1-14(27)30-8-7-25-10-16(21-23-25)9-20-19(29)17-11-26(24-22-17)12-18(28)31-13-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-13H2,1H3,(H,20,29)
InChIKeyFLLVXCTXZLPIQR-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 benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate (CID 71716120) is benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate is CC(=O)OCCn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1.
What is the InChIKey of benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate?
The InChIKey is FLLVXCTXZLPIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-14(27)30-8-7-25-10-16(21-23-25)9-20-19(29)17-11-26(24-22-17)12-18(28)31-13-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-13H2,1H3,(H,20,29).
What are the key properties of benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate?
benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]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 benzyl 2-[4-[[1-(2-acetyloxyethyl)triazol-4-yl]methylcarbamoyl]triazol-1-yl]acetate is sourced from PubChem (CID 71716120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).