ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate

C17H17N3O3 — CID 134135914

IUPACethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(O)c2ccc3ccccc3c2)nn1
InChIInChI=1S/C17H17N3O3/c1-2-23-16(21)11-20-10-15(18-19-20)17(22)14-8-7-12-5-3-4-6-13(12)9-14/h3-10,17,22H,2,11H2,1H3
InChIKeyXDABLPWHUWHSKO-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate

ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate (PubChem CID 134135914) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate
PubChem CID134135914
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(O)c2ccc3ccccc3c2)nn1
InChIInChI=1S/C17H17N3O3/c1-2-23-16(21)11-20-10-15(18-19-20)17(22)14-8-7-12-5-3-4-6-13(12)9-14/h3-10,17,22H,2,11H2,1H3
InChIKeyXDABLPWHUWHSKO-UHFFFAOYSA-N
XLogP2.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate (CID 134135914) is ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(C(O)c2ccc3ccccc3c2)nn1.
What is the InChIKey of ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate?
The InChIKey is XDABLPWHUWHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-23-16(21)11-20-10-15(18-19-20)17(22)14-8-7-12-5-3-4-6-13(12)9-14/h3-10,17,22H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate has a molecular weight of 311.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 134135914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).