ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate

C14H21N3O3 — CID 103574717

IUPACethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ncnn2CC)CCCCC1=O
InChIInChI=1S/C14H21N3O3/c1-3-17-12(15-10-16-17)9-14(13(19)20-4-2)8-6-5-7-11(14)18/h10H,3-9H2,1-2H3
InChIKeyIYROJMWAOGMKJE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds5

About ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 103574717) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID103574717
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ncnn2CC)CCCCC1=O
InChIInChI=1S/C14H21N3O3/c1-3-17-12(15-10-16-17)9-14(13(19)20-4-2)8-6-5-7-11(14)18/h10H,3-9H2,1-2H3
InChIKeyIYROJMWAOGMKJE-UHFFFAOYSA-N
XLogP1.53
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate (CID 103574717) is ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(Cc2ncnn2CC)CCCCC1=O.
What is the InChIKey of ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is IYROJMWAOGMKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-17-12(15-10-16-17)9-14(13(19)20-4-2)8-6-5-7-11(14)18/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).