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

C14H19N7O5 — CID 71720377

IUPACethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)c2cn(CCOC(C)=O)nn2)nn1
InChIInChI=1S/C14H19N7O5/c1-3-25-13(23)9-21-7-11(16-18-21)6-15-14(24)12-8-20(19-17-12)4-5-26-10(2)22/h7-8H,3-6,9H2,1-2H3,(H,15,24)
InChIKeyNOYFYJYZSFRYDX-UHFFFAOYSA-N
MW365.35 g/mol
LogP-1.07
Rot. Bonds9

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

ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 71720377) has the molecular formula C14H19N7O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
PubChem CID71720377
Molecular FormulaC14H19N7O5
Molecular Weight365.35 g/mol
Exact Mass365.14
IUPAC Nameethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)c2cn(CCOC(C)=O)nn2)nn1
InChIInChI=1S/C14H19N7O5/c1-3-25-13(23)9-21-7-11(16-18-21)6-15-14(24)12-8-20(19-17-12)4-5-26-10(2)22/h7-8H,3-6,9H2,1-2H3,(H,15,24)
InChIKeyNOYFYJYZSFRYDX-UHFFFAOYSA-N
XLogP-1.07
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.35
LogP ≤ 5-1.07
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-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate (CID 71720377) is ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNC(=O)c2cn(CCOC(C)=O)nn2)nn1.
What is the InChIKey of ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is NOYFYJYZSFRYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O5/c1-3-25-13(23)9-21-7-11(16-18-21)6-15-14(24)12-8-20(19-17-12)4-5-26-10(2)22/h7-8H,3-6,9H2,1-2H3,(H,15,24).
What are the key properties of ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 365.35 g/mol, XLogP of -1.07, 9 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-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 71720377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).