2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one

C12H19N3O — CID 69307212

IUPAC2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one
SMILESCC(C)(C)C1CC(n2cnnc2)CCC1=O
InChIInChI=1S/C12H19N3O/c1-12(2,3)10-6-9(4-5-11(10)16)15-7-13-14-8-15/h7-10H,4-6H2,1-3H3
InChIKeyJPUJOZOLQWPLQG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.23
Rot. Bonds1

About 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one

2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one (PubChem CID 69307212) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one
PubChem CID69307212
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one
SMILESCC(C)(C)C1CC(n2cnnc2)CCC1=O
InChIInChI=1S/C12H19N3O/c1-12(2,3)10-6-9(4-5-11(10)16)15-7-13-14-8-15/h7-10H,4-6H2,1-3H3
InChIKeyJPUJOZOLQWPLQG-UHFFFAOYSA-N
XLogP2.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,2,4-triazol-4-yl)cyclohexan-1-one
CID 68879711
(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one
CID 165351609
2-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 66894398
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
1-propan-2-yl-4-(1,2,4-triazol-4-yl)piperidine
CID 147700791
1,4-ditert-butylpiperidin-3-one
CID 3365305
4-tert-butylcyclohexan-1-one
CID 7392
cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
CID 1249355
6-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 129061172
2-ethyl-4-(4-methylpyrazol-1-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 67491155

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one?
The IUPAC name of 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one (CID 69307212) is 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one.
What is the SMILES notation for 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one?
The canonical SMILES for 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one is CC(C)(C)C1CC(n2cnnc2)CCC1=O.
What is the InChIKey of 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one?
The InChIKey is JPUJOZOLQWPLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)10-6-9(4-5-11(10)16)15-7-13-14-8-15/h7-10H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one?
2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(1,2,4-triazol-4-yl)cyclohexan-1-one is sourced from PubChem (CID 69307212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).