butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

C11H17N3O3 — CID 82202555

IUPACbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C11H17N3O3/c1-4-5-6-17-10(16)7-14-8(2)11(9(3)15)12-13-14/h4-7H2,1-3H3
InChIKeyJAIHFMDALIHCDD-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.13
Rot. Bonds6

About butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (PubChem CID 82202555) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
PubChem CID82202555
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namebutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C11H17N3O3/c1-4-5-6-17-10(16)7-14-8(2)11(9(3)15)12-13-14/h4-7H2,1-3H3
InChIKeyJAIHFMDALIHCDD-UHFFFAOYSA-N
XLogP1.13
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The IUPAC name of butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (CID 82202555) is butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.
What is the SMILES notation for butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The canonical SMILES for butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is CCCCOC(=O)Cn1nnc(C(C)=O)c1C.
What is the InChIKey of butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The InChIKey is JAIHFMDALIHCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-5-6-17-10(16)7-14-8(2)11(9(3)15)12-13-14/h4-7H2,1-3H3.
What are the key properties of butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate has a molecular weight of 239.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is sourced from PubChem (CID 82202555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).