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

C13H15N3O3 — CID 102181650

IUPACethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)9-16-8-11(14-15-16)10-19-12-6-4-3-5-7-12/h3-8H,2,9-10H2,1H3
InChIKeySWENCVBTYJGHOT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.42
Rot. Bonds6

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

ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate (PubChem CID 102181650) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate
PubChem CID102181650
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(COc2ccccc2)nn1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)9-16-8-11(14-15-16)10-19-12-6-4-3-5-7-12/h3-8H,2,9-10H2,1H3
InChIKeySWENCVBTYJGHOT-UHFFFAOYSA-N
XLogP1.42
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate (CID 102181650) is ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(COc2ccccc2)nn1.
What is the InChIKey of ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
The InChIKey is SWENCVBTYJGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-18-13(17)9-16-8-11(14-15-16)10-19-12-6-4-3-5-7-12/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate?
ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(phenoxymethyl)triazol-1-yl]acetate is sourced from PubChem (CID 102181650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).