2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone

C11H11N3O — CID 65362636

IUPAC2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCc1ccccc1CC(=O)c1ncn[nH]1
InChIInChI=1S/C11H11N3O/c1-8-4-2-3-5-9(8)6-10(15)11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeyGUXMXTJFNPXNSL-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.54
Rot. Bonds3

About 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone

2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 65362636) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID65362636
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCc1ccccc1CC(=O)c1ncn[nH]1
InChIInChI=1S/C11H11N3O/c1-8-4-2-3-5-9(8)6-10(15)11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeyGUXMXTJFNPXNSL-UHFFFAOYSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 65362636) is 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone is Cc1ccccc1CC(=O)c1ncn[nH]1.
What is the InChIKey of 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is GUXMXTJFNPXNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-4-2-3-5-9(8)6-10(15)11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14).
What are the key properties of 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 201.23 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 65362636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).