cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate

C15H23N3O3 — CID 82202583

IUPACcyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate
SMILESCCC(C(=O)OC1CCCCC1)n1nnc(C(C)=O)c1C
InChIInChI=1S/C15H23N3O3/c1-4-13(15(20)21-12-8-6-5-7-9-12)18-10(2)14(11(3)19)16-17-18/h12-13H,4-9H2,1-3H3
InChIKeyHXNTZJRVVOCTTL-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.62
Rot. Bonds5

About cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate

cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate (PubChem CID 82202583) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate.

Molecular Properties

Compound Namecyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate
PubChem CID82202583
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namecyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate
SMILESCCC(C(=O)OC1CCCCC1)n1nnc(C(C)=O)c1C
InChIInChI=1S/C15H23N3O3/c1-4-13(15(20)21-12-8-6-5-7-9-12)18-10(2)14(11(3)19)16-17-18/h12-13H,4-9H2,1-3H3
InChIKeyHXNTZJRVVOCTTL-UHFFFAOYSA-N
XLogP2.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate?
The IUPAC name of cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate (CID 82202583) is cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate.
What is the SMILES notation for cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate?
The canonical SMILES for cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate is CCC(C(=O)OC1CCCCC1)n1nnc(C(C)=O)c1C.
What is the InChIKey of cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate?
The InChIKey is HXNTZJRVVOCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-13(15(20)21-12-8-6-5-7-9-12)18-10(2)14(11(3)19)16-17-18/h12-13H,4-9H2,1-3H3.
What are the key properties of cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate?
cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate has a molecular weight of 293.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(4-acetyl-5-methyltriazol-1-yl)butanoate is sourced from PubChem (CID 82202583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).