1-[4-(2H-tetrazol-5-yl)phenyl]ethanone

C9H8N4O — CID 21478930

IUPAC1-[4-(2H-tetrazol-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C9H8N4O/c1-6(14)7-2-4-8(5-3-7)9-10-12-13-11-9/h2-5H,1H3,(H,10,11,12,13)
InChIKeyQXMXYILXMWRJIZ-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.07
Rot. Bonds2

About 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone

1-[4-(2H-tetrazol-5-yl)phenyl]ethanone (PubChem CID 21478930) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2H-tetrazol-5-yl)phenyl]ethanone
PubChem CID21478930
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1-[4-(2H-tetrazol-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C9H8N4O/c1-6(14)7-2-4-8(5-3-7)9-10-12-13-11-9/h2-5H,1H3,(H,10,11,12,13)
InChIKeyQXMXYILXMWRJIZ-UHFFFAOYSA-N
XLogP1.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone (CID 21478930) is 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone is CC(=O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone?
The InChIKey is QXMXYILXMWRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-6(14)7-2-4-8(5-3-7)9-10-12-13-11-9/h2-5H,1H3,(H,10,11,12,13).
What are the key properties of 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone?
1-[4-(2H-tetrazol-5-yl)phenyl]ethanone has a molecular weight of 188.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2H-tetrazol-5-yl)phenyl]ethanone is sourced from PubChem (CID 21478930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).