4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one

C13H21N3O — CID 107063124

IUPAC4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)CCC2CCCCC2)nn1
InChIInChI=1S/C13H21N3O/c1-16-10-12(14-15-16)9-13(17)8-7-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3
InChIKeyOOXPHVCLQHJMGO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.29
Rot. Bonds5

About 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one

4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one (PubChem CID 107063124) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one
PubChem CID107063124
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)CCC2CCCCC2)nn1
InChIInChI=1S/C13H21N3O/c1-16-10-12(14-15-16)9-13(17)8-7-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3
InChIKeyOOXPHVCLQHJMGO-UHFFFAOYSA-N
XLogP2.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyltriazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 107061927
1-(1-methyltriazol-4-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 107062450
1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062173
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107062863
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
1-[(1-methyltriazol-4-yl)methyl]-4-propylcycloheptan-1-ol
CID 107046101
1-(1-aminocyclohexyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107061763
2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058978
1-cyclopropyl-1-ethoxy-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047497
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890
4-cyclopentyl-1-(6-methoxypyrimidin-4-yl)butan-2-one
CID 113397431

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one (CID 107063124) is 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one is Cn1cc(CC(=O)CCC2CCCCC2)nn1.
What is the InChIKey of 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one?
The InChIKey is OOXPHVCLQHJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-10-12(14-15-16)9-13(17)8-7-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3.
What are the key properties of 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one?
4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-(1-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 107063124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).