1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone

C12H13N3O — CID 11790593

IUPAC1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(C)cc2)c1C
InChIInChI=1S/C12H13N3O/c1-8-4-6-11(7-5-8)15-9(2)12(10(3)16)13-14-15/h4-7H,1-3H3
InChIKeyJZNCZWHUBOFGPJ-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.09
Rot. Bonds2

About 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone

1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone (PubChem CID 11790593) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone
PubChem CID11790593
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(C)cc2)c1C
InChIInChI=1S/C12H13N3O/c1-8-4-6-11(7-5-8)15-9(2)12(10(3)16)13-14-15/h4-7H,1-3H3
InChIKeyJZNCZWHUBOFGPJ-UHFFFAOYSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone (CID 11790593) is 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc(C)cc2)c1C.
What is the InChIKey of 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone?
The InChIKey is JZNCZWHUBOFGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-4-6-11(7-5-8)15-9(2)12(10(3)16)13-14-15/h4-7H,1-3H3.
What are the key properties of 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone?
1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone has a molecular weight of 215.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethanone is sourced from PubChem (CID 11790593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).