1-[2-(2H-triazol-4-yl)phenyl]ethanone

C10H9N3O — CID 21293927

IUPAC1-[2-(2H-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C10H9N3O/c1-7(14)8-4-2-3-5-9(8)10-6-11-13-12-10/h2-6H,1H3,(H,11,12,13)
InChIKeyCSSAMBUZCRMNFC-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.67
Rot. Bonds2

About 1-[2-(2H-triazol-4-yl)phenyl]ethanone

1-[2-(2H-triazol-4-yl)phenyl]ethanone (PubChem CID 21293927) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-[2-(2H-triazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2H-triazol-4-yl)phenyl]ethanone
PubChem CID21293927
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name1-[2-(2H-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C10H9N3O/c1-7(14)8-4-2-3-5-9(8)10-6-11-13-12-10/h2-6H,1H3,(H,11,12,13)
InChIKeyCSSAMBUZCRMNFC-UHFFFAOYSA-N
XLogP1.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2H-triazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-(2H-triazol-4-yl)phenyl]ethanone (CID 21293927) is 1-[2-(2H-triazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2H-triazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-(2H-triazol-4-yl)phenyl]ethanone is CC(=O)c1ccccc1-c1cn[nH]n1.
What is the InChIKey of 1-[2-(2H-triazol-4-yl)phenyl]ethanone?
The InChIKey is CSSAMBUZCRMNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-7(14)8-4-2-3-5-9(8)10-6-11-13-12-10/h2-6H,1H3,(H,11,12,13).
What are the key properties of 1-[2-(2H-triazol-4-yl)phenyl]ethanone?
1-[2-(2H-triazol-4-yl)phenyl]ethanone has a molecular weight of 187.20 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2H-triazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 21293927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).