ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate

C12H21N3O2 — CID 79472088

IUPACethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nncn1CCC
InChIInChI=1S/C12H21N3O2/c1-4-7-10(12(16)17-6-3)11-14-13-9-15(11)8-5-2/h9-10H,4-8H2,1-3H3
InChIKeyVYEHDFQAZHQMKD-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.13
Rot. Bonds7

About ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate

ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate (PubChem CID 79472088) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
PubChem CID79472088
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nncn1CCC
InChIInChI=1S/C12H21N3O2/c1-4-7-10(12(16)17-6-3)11-14-13-9-15(11)8-5-2/h9-10H,4-8H2,1-3H3
InChIKeyVYEHDFQAZHQMKD-UHFFFAOYSA-N
XLogP2.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate?
The IUPAC name of ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate (CID 79472088) is ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate?
The canonical SMILES for ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate is CCCC(C(=O)OCC)c1nncn1CCC.
What is the InChIKey of ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate?
The InChIKey is VYEHDFQAZHQMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-7-10(12(16)17-6-3)11-14-13-9-15(11)8-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate?
ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate has a molecular weight of 239.32 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate is sourced from PubChem (CID 79472088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).