ethyl 2-(3-propyltriazol-4-yl)butanoate

C11H19N3O2 — CID 114690027

IUPACethyl 2-(3-propyltriazol-4-yl)butanoate
SMILESCCCn1nncc1C(CC)C(=O)OCC
InChIInChI=1S/C11H19N3O2/c1-4-7-14-10(8-12-13-14)9(5-2)11(15)16-6-3/h8-9H,4-7H2,1-3H3
InChIKeyZBOFASAJBGLNAR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.74
Rot. Bonds6

About ethyl 2-(3-propyltriazol-4-yl)butanoate

ethyl 2-(3-propyltriazol-4-yl)butanoate (PubChem CID 114690027) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-(3-propyltriazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-propyltriazol-4-yl)butanoate
PubChem CID114690027
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-(3-propyltriazol-4-yl)butanoate
SMILESCCCn1nncc1C(CC)C(=O)OCC
InChIInChI=1S/C11H19N3O2/c1-4-7-14-10(8-12-13-14)9(5-2)11(15)16-6-3/h8-9H,4-7H2,1-3H3
InChIKeyZBOFASAJBGLNAR-UHFFFAOYSA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-propyltriazol-4-yl)butanoate?
The IUPAC name of ethyl 2-(3-propyltriazol-4-yl)butanoate (CID 114690027) is ethyl 2-(3-propyltriazol-4-yl)butanoate.
What is the SMILES notation for ethyl 2-(3-propyltriazol-4-yl)butanoate?
The canonical SMILES for ethyl 2-(3-propyltriazol-4-yl)butanoate is CCCn1nncc1C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-propyltriazol-4-yl)butanoate?
The InChIKey is ZBOFASAJBGLNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-7-14-10(8-12-13-14)9(5-2)11(15)16-6-3/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3-propyltriazol-4-yl)butanoate?
ethyl 2-(3-propyltriazol-4-yl)butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-propyltriazol-4-yl)butanoate is sourced from PubChem (CID 114690027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).