1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone

C11H11N3O — CID 146082444

IUPAC1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(=O)c1ncn(-c2ccccc2C)n1
InChIInChI=1S/C11H11N3O/c1-8-5-3-4-6-10(8)14-7-12-11(13-14)9(2)15/h3-7H,1-2H3
InChIKeyMETQFERGFWBEEB-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.78
Rot. Bonds2

About 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone

1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 146082444) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID146082444
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(=O)c1ncn(-c2ccccc2C)n1
InChIInChI=1S/C11H11N3O/c1-8-5-3-4-6-10(8)14-7-12-11(13-14)9(2)15/h3-7H,1-2H3
InChIKeyMETQFERGFWBEEB-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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Related Compounds

N,N,5-trimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 51103533
tolyl-1H-1,2,4-triazole
CID 169042
1,5-Diphenyl-1,2,4-triazole
CID 759888
N-methyl-N,1-bis(4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 24825024
1-(4-ethylphenyl)-N-methyl-N-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 178258012
N-methyl-N-(3-methylphenyl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 178258013
Methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 12232121
N-Methyl-1-(4-methylphenyl)-N-(propan-2-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656769
1-(4-Methylphenyl)-N-(prop-2-EN-1-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656771
N-Methyl-1-(2-methylphenyl)-N-(propan-2-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656774
1-(2-Methylphenyl)-N-(prop-2-EN-1-YL)-1H-1,2,4-triazole-3-carboxamide
CID 42656776
1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 42692625

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone (CID 146082444) is 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone is CC(=O)c1ncn(-c2ccccc2C)n1.
What is the InChIKey of 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is METQFERGFWBEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-5-3-4-6-10(8)14-7-12-11(13-14)9(2)15/h3-7H,1-2H3.
What are the key properties of 1-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone?
1-[1-(2-methylphenyl)-1,2,4-triazol-3-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-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 146082444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).