1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone

C11H11N3O — CID 739371

IUPAC1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)Cn2cncn2)cc1
InChIInChI=1S/C11H11N3O/c1-9-2-4-10(5-3-9)11(15)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3
InChIKeyZFWAVFITNQYLMB-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.47
Rot. Bonds3

About 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone

1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 739371) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID739371
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)Cn2cncn2)cc1
InChIInChI=1S/C11H11N3O/c1-9-2-4-10(5-3-9)11(15)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3
InChIKeyZFWAVFITNQYLMB-UHFFFAOYSA-N
XLogP1.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 739371) is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone is Cc1ccc(C(=O)Cn2cncn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is ZFWAVFITNQYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-9-2-4-10(5-3-9)11(15)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 201.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 739371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).