1-(5-methyl-2-phenyltriazol-4-yl)ethanone

C11H11N3O — CID 20550540

IUPAC1-(5-methyl-2-phenyltriazol-4-yl)ethanone
SMILESCC(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C11H11N3O/c1-8-11(9(2)15)13-14(12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyXBECQWBFUFIUPC-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.78
Rot. Bonds2

About 1-(5-methyl-2-phenyltriazol-4-yl)ethanone

1-(5-methyl-2-phenyltriazol-4-yl)ethanone (PubChem CID 20550540) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-(5-methyl-2-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-2-phenyltriazol-4-yl)ethanone
PubChem CID20550540
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-(5-methyl-2-phenyltriazol-4-yl)ethanone
SMILESCC(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C11H11N3O/c1-8-11(9(2)15)13-14(12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyXBECQWBFUFIUPC-UHFFFAOYSA-N
XLogP1.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-phenyltriazol-4-yl)ethanone?
The IUPAC name of 1-(5-methyl-2-phenyltriazol-4-yl)ethanone (CID 20550540) is 1-(5-methyl-2-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-methyl-2-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(5-methyl-2-phenyltriazol-4-yl)ethanone is CC(=O)c1nn(-c2ccccc2)nc1C.
What is the InChIKey of 1-(5-methyl-2-phenyltriazol-4-yl)ethanone?
The InChIKey is XBECQWBFUFIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-11(9(2)15)13-14(12-8)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 1-(5-methyl-2-phenyltriazol-4-yl)ethanone?
1-(5-methyl-2-phenyltriazol-4-yl)ethanone has a molecular weight of 201.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 20550540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).