1-(2H-tetrazol-5-yl)ethanone

C3H4N4O — CID 11804706

IUPAC1-(2H-tetrazol-5-yl)ethanone
SMILESCC(=O)c1nn[nH]n1
InChIInChI=1S/C3H4N4O/c1-2(8)3-4-6-7-5-3/h1H3,(H,4,5,6,7)
InChIKeyDDXGDNQWHFIGGG-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.60
Rot. Bonds1

About 1-(2H-tetrazol-5-yl)ethanone

1-(2H-tetrazol-5-yl)ethanone (PubChem CID 11804706) has the molecular formula C3H4N4O and a molecular weight of 112.09 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)ethanone
PubChem CID11804706
Molecular FormulaC3H4N4O
Molecular Weight112.09 g/mol
Exact Mass112.04
IUPAC Name1-(2H-tetrazol-5-yl)ethanone
SMILESCC(=O)c1nn[nH]n1
InChIInChI=1S/C3H4N4O/c1-2(8)3-4-6-7-5-3/h1H3,(H,4,5,6,7)
InChIKeyDDXGDNQWHFIGGG-UHFFFAOYSA-N
XLogP-0.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-tetrazol-5-yl)ethanone?
The IUPAC name of 1-(2H-tetrazol-5-yl)ethanone (CID 11804706) is 1-(2H-tetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)ethanone?
The canonical SMILES for 1-(2H-tetrazol-5-yl)ethanone is CC(=O)c1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)ethanone?
The InChIKey is DDXGDNQWHFIGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O/c1-2(8)3-4-6-7-5-3/h1H3,(H,4,5,6,7).
What are the key properties of 1-(2H-tetrazol-5-yl)ethanone?
1-(2H-tetrazol-5-yl)ethanone has a molecular weight of 112.09 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 11804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).