ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate

C14H22N4O3 — CID 112535530

IUPACethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)CC2CCCCC2)nn1
InChIInChI=1S/C14H22N4O3/c1-2-21-14(20)10-18-9-12(16-17-18)15-13(19)8-11-6-4-3-5-7-11/h9,11H,2-8,10H2,1H3,(H,15,19)
InChIKeyWDLKCYYUSHCAHC-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate

ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate (PubChem CID 112535530) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate
PubChem CID112535530
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)CC2CCCCC2)nn1
InChIInChI=1S/C14H22N4O3/c1-2-21-14(20)10-18-9-12(16-17-18)15-13(19)8-11-6-4-3-5-7-11/h9,11H,2-8,10H2,1H3,(H,15,19)
InChIKeyWDLKCYYUSHCAHC-UHFFFAOYSA-N
XLogP1.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate (CID 112535530) is ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate is CCOC(=O)Cn1cc(NC(=O)CC2CCCCC2)nn1.
What is the InChIKey of ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate?
The InChIKey is WDLKCYYUSHCAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-21-14(20)10-18-9-12(16-17-18)15-13(19)8-11-6-4-3-5-7-11/h9,11H,2-8,10H2,1H3,(H,15,19).
What are the key properties of ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate?
ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate has a molecular weight of 294.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate is sourced from PubChem (CID 112535530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).