1-[4-(tetrazol-1-yl)phenyl]ethanone

C9H8N4O — CID 716433

IUPAC1-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C9H8N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-6H,1H3
InChIKeyQRBRBXFYBWGBPP-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.86
Rot. Bonds2

About 1-[4-(tetrazol-1-yl)phenyl]ethanone

1-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 716433) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID716433
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C9H8N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-6H,1H3
InChIKeyQRBRBXFYBWGBPP-UHFFFAOYSA-N
XLogP0.86
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(tetrazol-1-yl)phenyl]ethanone (CID 716433) is 1-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(tetrazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 1-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is QRBRBXFYBWGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-6H,1H3.
What are the key properties of 1-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 188.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 716433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).