ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate

C14H23N3O2 — CID 79471190

IUPACethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nncn1C1CCCC1)C(C)C
InChIInChI=1S/C14H23N3O2/c1-4-19-14(18)12(10(2)3)13-16-15-9-17(13)11-7-5-6-8-11/h9-12H,4-8H2,1-3H3
InChIKeyPUTFINBNXZVZAO-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.70
Rot. Bonds5

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

ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate (PubChem CID 79471190) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate
PubChem CID79471190
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nncn1C1CCCC1)C(C)C
InChIInChI=1S/C14H23N3O2/c1-4-19-14(18)12(10(2)3)13-16-15-9-17(13)11-7-5-6-8-11/h9-12H,4-8H2,1-3H3
InChIKeyPUTFINBNXZVZAO-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate (CID 79471190) is ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate is CCOC(=O)C(c1nncn1C1CCCC1)C(C)C.
What is the InChIKey of ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The InChIKey is PUTFINBNXZVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-19-14(18)12(10(2)3)13-16-15-9-17(13)11-7-5-6-8-11/h9-12H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate has a molecular weight of 265.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoate is sourced from PubChem (CID 79471190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).