2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one

C13H21N3O — CID 107044535

IUPAC2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(Cc2cn(C)nn2)C1
InChIInChI=1S/C13H21N3O/c1-9(2)10-4-5-13(17)11(6-10)7-12-8-16(3)15-14-12/h8-11H,4-7H2,1-3H3
InChIKeyHKNBEPLZIILCKE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.00
Rot. Bonds3

About 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 107044535) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID107044535
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(Cc2cn(C)nn2)C1
InChIInChI=1S/C13H21N3O/c1-9(2)10-4-5-13(17)11(6-10)7-12-8-16(3)15-14-12/h8-11H,4-7H2,1-3H3
InChIKeyHKNBEPLZIILCKE-UHFFFAOYSA-N
XLogP2.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methyltriazol-4-yl)methyl]cyclopentan-1-one
CID 107044513
2-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-one
CID 107044522
4-propan-2-yl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-one
CID 64773293
N-[[2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 107059337
2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 102877341
2-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 65316836
[1-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 107057422
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 63236354
2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
CID 107900844
2-(oxan-4-ylmethyl)-4-propan-2-ylcyclohexan-1-one
CID 62740751
2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 63399847
4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one
CID 82870270

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one (CID 107044535) is 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(Cc2cn(C)nn2)C1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is HKNBEPLZIILCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)10-4-5-13(17)11(6-10)7-12-8-16(3)15-14-12/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 107044535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).