(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate

C15H17N3O3 — CID 174300247

IUPAC(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate
SMILESCCC(C(=O)On1nc(C)nc1C)C(=O)c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-4-13(14(19)12-8-6-5-7-9-12)15(20)21-18-11(3)16-10(2)17-18/h5-9,13H,4H2,1-3H3
InChIKeyLFKWRKDOPQZYBH-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.76
Rot. Bonds5

About (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate

(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate (PubChem CID 174300247) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate
PubChem CID174300247
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate
SMILESCCC(C(=O)On1nc(C)nc1C)C(=O)c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-4-13(14(19)12-8-6-5-7-9-12)15(20)21-18-11(3)16-10(2)17-18/h5-9,13H,4H2,1-3H3
InChIKeyLFKWRKDOPQZYBH-UHFFFAOYSA-N
XLogP1.76
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate?
The IUPAC name of (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate (CID 174300247) is (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate.
What is the SMILES notation for (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate?
The canonical SMILES for (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate is CCC(C(=O)On1nc(C)nc1C)C(=O)c1ccccc1.
What is the InChIKey of (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate?
The InChIKey is LFKWRKDOPQZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-13(14(19)12-8-6-5-7-9-12)15(20)21-18-11(3)16-10(2)17-18/h5-9,13H,4H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate?
(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate has a molecular weight of 287.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate is sourced from PubChem (CID 174300247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).