ethyl 2-(1-dodecyltriazol-4-yl)acetate

C18H33N3O2 — CID 70692870

IUPACethyl 2-(1-dodecyltriazol-4-yl)acetate
SMILESCCCCCCCCCCCCn1cc(CC(=O)OCC)nn1
InChIInChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(19-20-21)15-18(22)23-4-2/h16H,3-15H2,1-2H3
InChIKeyLWPRAKFJCGMQEK-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.30
Rot. Bonds14

About ethyl 2-(1-dodecyltriazol-4-yl)acetate

ethyl 2-(1-dodecyltriazol-4-yl)acetate (PubChem CID 70692870) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethyl 2-(1-dodecyltriazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-dodecyltriazol-4-yl)acetate
PubChem CID70692870
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nameethyl 2-(1-dodecyltriazol-4-yl)acetate
SMILESCCCCCCCCCCCCn1cc(CC(=O)OCC)nn1
InChIInChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(19-20-21)15-18(22)23-4-2/h16H,3-15H2,1-2H3
InChIKeyLWPRAKFJCGMQEK-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-dodecyltriazol-4-yl)acetate?
The IUPAC name of ethyl 2-(1-dodecyltriazol-4-yl)acetate (CID 70692870) is ethyl 2-(1-dodecyltriazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-dodecyltriazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-dodecyltriazol-4-yl)acetate is CCCCCCCCCCCCn1cc(CC(=O)OCC)nn1.
What is the InChIKey of ethyl 2-(1-dodecyltriazol-4-yl)acetate?
The InChIKey is LWPRAKFJCGMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(19-20-21)15-18(22)23-4-2/h16H,3-15H2,1-2H3.
What are the key properties of ethyl 2-(1-dodecyltriazol-4-yl)acetate?
ethyl 2-(1-dodecyltriazol-4-yl)acetate has a molecular weight of 323.48 g/mol, XLogP of 4.30, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-dodecyltriazol-4-yl)acetate is sourced from PubChem (CID 70692870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).