2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol

C14H23N3O — CID 72858845

IUPAC2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol
SMILESCC(C)(C)c1nc(C2CC23CCC3)n(CCO)n1
InChIInChI=1S/C14H23N3O/c1-13(2,3)12-15-11(17(16-12)7-8-18)10-9-14(10)5-4-6-14/h10,18H,4-9H2,1-3H3
InChIKeyHEGGYFAYOBTEFN-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.23
Rot. Bonds3

About 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol

2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol (PubChem CID 72858845) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol
PubChem CID72858845
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol
SMILESCC(C)(C)c1nc(C2CC23CCC3)n(CCO)n1
InChIInChI=1S/C14H23N3O/c1-13(2,3)12-15-11(17(16-12)7-8-18)10-9-14(10)5-4-6-14/h10,18H,4-9H2,1-3H3
InChIKeyHEGGYFAYOBTEFN-UHFFFAOYSA-N
XLogP2.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol (CID 72858845) is 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol is CC(C)(C)c1nc(C2CC23CCC3)n(CCO)n1.
What is the InChIKey of 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol?
The InChIKey is HEGGYFAYOBTEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-13(2,3)12-15-11(17(16-12)7-8-18)10-9-14(10)5-4-6-14/h10,18H,4-9H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol?
2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol has a molecular weight of 249.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-spiro[2.3]hexan-2-yl-1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 72858845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).