ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate

C12H21N3O2 — CID 79472424

IUPACethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1ncnn1CC
InChIInChI=1S/C12H21N3O2/c1-5-15-11(13-8-14-15)10(7-9(3)4)12(16)17-6-2/h8-10H,5-7H2,1-4H3
InChIKeyRASZSWBQWJIOHM-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.99
Rot. Bonds6

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

ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate (PubChem CID 79472424) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
PubChem CID79472424
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1ncnn1CC
InChIInChI=1S/C12H21N3O2/c1-5-15-11(13-8-14-15)10(7-9(3)4)12(16)17-6-2/h8-10H,5-7H2,1-4H3
InChIKeyRASZSWBQWJIOHM-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate (CID 79472424) is ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1ncnn1CC.
What is the InChIKey of ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The InChIKey is RASZSWBQWJIOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-15-11(13-8-14-15)10(7-9(3)4)12(16)17-6-2/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate has a molecular weight of 239.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate is sourced from PubChem (CID 79472424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).