1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone

C12H11N3O2 — CID 57057042

IUPAC1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cn[nH]n2)c1C(C)=O
InChIInChI=1S/C12H11N3O2/c1-7(16)9-4-3-5-10(12(9)8(2)17)11-6-13-15-14-11/h3-6H,1-2H3,(H,13,14,15)
InChIKeyRHZRMVJGFHTSOO-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.88
Rot. Bonds3

About 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone

1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone (PubChem CID 57057042) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone
PubChem CID57057042
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cn[nH]n2)c1C(C)=O
InChIInChI=1S/C12H11N3O2/c1-7(16)9-4-3-5-10(12(9)8(2)17)11-6-13-15-14-11/h3-6H,1-2H3,(H,13,14,15)
InChIKeyRHZRMVJGFHTSOO-UHFFFAOYSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone (CID 57057042) is 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone is CC(=O)c1cccc(-c2cn[nH]n2)c1C(C)=O.
What is the InChIKey of 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone?
The InChIKey is RHZRMVJGFHTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7(16)9-4-3-5-10(12(9)8(2)17)11-6-13-15-14-11/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone?
1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone has a molecular weight of 229.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-3-(2H-triazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 57057042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).