2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate

C12H22N3O2+ — CID 132520040

IUPAC2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate
SMILESCCCC[n+]1cc(C(C)(C)OC(C)=O)n(C)n1
InChIInChI=1S/C12H22N3O2/c1-6-7-8-15-9-11(14(5)13-15)12(3,4)17-10(2)16/h9H,6-8H2,1-5H3/q+1
InChIKeyPSVSGJIUMBVYGH-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.31
Rot. Bonds5

About 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate

2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate (PubChem CID 132520040) has the molecular formula C12H22N3O2+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate
PubChem CID132520040
Molecular FormulaC12H22N3O2+
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Name2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate
SMILESCCCC[n+]1cc(C(C)(C)OC(C)=O)n(C)n1
InChIInChI=1S/C12H22N3O2/c1-6-7-8-15-9-11(14(5)13-15)12(3,4)17-10(2)16/h9H,6-8H2,1-5H3/q+1
InChIKeyPSVSGJIUMBVYGH-UHFFFAOYSA-N
XLogP1.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate?
The IUPAC name of 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate (CID 132520040) is 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate?
The canonical SMILES for 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate is CCCC[n+]1cc(C(C)(C)OC(C)=O)n(C)n1.
What is the InChIKey of 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate?
The InChIKey is PSVSGJIUMBVYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O2/c1-6-7-8-15-9-11(14(5)13-15)12(3,4)17-10(2)16/h9H,6-8H2,1-5H3/q+1.
What are the key properties of 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate?
2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate has a molecular weight of 240.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-methyltriazol-1-ium-4-yl)propan-2-yl acetate is sourced from PubChem (CID 132520040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).