2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one

C12H18N3O4+ — CID 57247343

IUPAC2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one
SMILESCC(=O)n1c(=O)c(C2CCCCC2)[n+](O)n1C(C)=O
InChIInChI=1S/C12H18N3O4/c1-8(16)13-12(18)11(10-6-4-3-5-7-10)15(19)14(13)9(2)17/h10,19H,3-7H2,1-2H3/q+1
InChIKeyAEGJDJLWBRMKPQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.54
Rot. Bonds1

About 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one

2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one (PubChem CID 57247343) has the molecular formula C12H18N3O4+ and a molecular weight of 268.29 g/mol. Its IUPAC name is 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one.

Molecular Properties

Compound Name2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one
PubChem CID57247343
Molecular FormulaC12H18N3O4+
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one
SMILESCC(=O)n1c(=O)c(C2CCCCC2)[n+](O)n1C(C)=O
InChIInChI=1S/C12H18N3O4/c1-8(16)13-12(18)11(10-6-4-3-5-7-10)15(19)14(13)9(2)17/h10,19H,3-7H2,1-2H3/q+1
InChIKeyAEGJDJLWBRMKPQ-UHFFFAOYSA-N
XLogP0.54
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one?
The IUPAC name of 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one (CID 57247343) is 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one.
What is the SMILES notation for 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one?
The canonical SMILES for 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one is CC(=O)n1c(=O)c(C2CCCCC2)[n+](O)n1C(C)=O.
What is the InChIKey of 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one?
The InChIKey is AEGJDJLWBRMKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O4/c1-8(16)13-12(18)11(10-6-4-3-5-7-10)15(19)14(13)9(2)17/h10,19H,3-7H2,1-2H3/q+1.
What are the key properties of 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one?
2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one has a molecular weight of 268.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyl-5-cyclohexyl-1-hydroxytriazol-1-ium-4-one is sourced from PubChem (CID 57247343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).