1-(4-phenyl-1,2,4-triazol-3-yl)ethanone

C10H9N3O — CID 83383500

IUPAC1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1nncn1-c1ccccc1
InChIInChI=1S/C10H9N3O/c1-8(14)10-12-11-7-13(10)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyAYAXRIHCLGRVLW-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.47
Rot. Bonds2

About 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone

1-(4-phenyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 83383500) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
PubChem CID83383500
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1nncn1-c1ccccc1
InChIInChI=1S/C10H9N3O/c1-8(14)10-12-11-7-13(10)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyAYAXRIHCLGRVLW-UHFFFAOYSA-N
XLogP1.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone (CID 83383500) is 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone is CC(=O)c1nncn1-c1ccccc1.
What is the InChIKey of 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is AYAXRIHCLGRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-8(14)10-12-11-7-13(10)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone?
1-(4-phenyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 187.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 83383500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).