ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate

C16H27N3O2 — CID 54775562

IUPACethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(C(C)(C)C)nn1C1CCCCC1
InChIInChI=1S/C16H27N3O2/c1-5-21-14(20)11-13-17-15(16(2,3)4)18-19(13)12-9-7-6-8-10-12/h12H,5-11H2,1-4H3
InChIKeyLVWZMFYTLLCASH-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.19
Rot. Bonds4

About ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate

ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate (PubChem CID 54775562) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate
PubChem CID54775562
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(C(C)(C)C)nn1C1CCCCC1
InChIInChI=1S/C16H27N3O2/c1-5-21-14(20)11-13-17-15(16(2,3)4)18-19(13)12-9-7-6-8-10-12/h12H,5-11H2,1-4H3
InChIKeyLVWZMFYTLLCASH-UHFFFAOYSA-N
XLogP3.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate (CID 54775562) is ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)Cc1nc(C(C)(C)C)nn1C1CCCCC1.
What is the InChIKey of ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is LVWZMFYTLLCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-21-14(20)11-13-17-15(16(2,3)4)18-19(13)12-9-7-6-8-10-12/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 293.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-tert-butyl-2-cyclohexyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 54775562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).