1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone

C11H12N4O — CID 53003418

IUPAC1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2C)nc1N
InChIInChI=1S/C11H12N4O/c1-7-5-3-4-6-9(7)10-13-11(12)15(14-10)8(2)16/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyUUNWLIVQJWYUMQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.50
Rot. Bonds1

About 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone

1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 53003418) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID53003418
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2C)nc1N
InChIInChI=1S/C11H12N4O/c1-7-5-3-4-6-9(7)10-13-11(12)15(14-10)8(2)16/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyUUNWLIVQJWYUMQ-UHFFFAOYSA-N
XLogP1.50
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone (CID 53003418) is 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccccc2C)nc1N.
What is the InChIKey of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is UUNWLIVQJWYUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7-5-3-4-6-9(7)10-13-11(12)15(14-10)8(2)16/h3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 216.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 53003418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).