ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate

C14H23N3O2 — CID 79472567

IUPACethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)c1nnc(C)n1C1CC1
InChIInChI=1S/C14H23N3O2/c1-5-14(6-2,13(18)19-7-3)12-16-15-10(4)17(12)11-8-9-11/h11H,5-9H2,1-4H3
InChIKeyVGBSQHLVFXHUST-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate

ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate (PubChem CID 79472567) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate
PubChem CID79472567
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)c1nnc(C)n1C1CC1
InChIInChI=1S/C14H23N3O2/c1-5-14(6-2,13(18)19-7-3)12-16-15-10(4)17(12)11-8-9-11/h11H,5-9H2,1-4H3
InChIKeyVGBSQHLVFXHUST-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate?
The IUPAC name of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate (CID 79472567) is ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate?
The canonical SMILES for ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate is CCOC(=O)C(CC)(CC)c1nnc(C)n1C1CC1.
What is the InChIKey of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate?
The InChIKey is VGBSQHLVFXHUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-14(6-2,13(18)19-7-3)12-16-15-10(4)17(12)11-8-9-11/h11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate?
ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate has a molecular weight of 265.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-ethylbutanoate is sourced from PubChem (CID 79472567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).