ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate

C15H23N3O3 — CID 103574651

IUPACethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate
SMILESCCCn1ncnc1CC1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C15H23N3O3/c1-3-9-18-13(16-11-17-18)10-15(14(20)21-4-2)8-6-5-7-12(15)19/h11H,3-10H2,1-2H3
InChIKeySPYYRJSOSUPLHX-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.92
Rot. Bonds6

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

ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 103574651) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate
PubChem CID103574651
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate
SMILESCCCn1ncnc1CC1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C15H23N3O3/c1-3-9-18-13(16-11-17-18)10-15(14(20)21-4-2)8-6-5-7-12(15)19/h11H,3-10H2,1-2H3
InChIKeySPYYRJSOSUPLHX-UHFFFAOYSA-N
XLogP1.92
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.92
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 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate (CID 103574651) is ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate is CCCn1ncnc1CC1(C(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is SPYYRJSOSUPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-9-18-13(16-11-17-18)10-15(14(20)21-4-2)8-6-5-7-12(15)19/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate?
ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 103574651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).