1-(2H-tetrazol-5-yl)propan-1-one

C4H6N4O — CID 58432616

IUPAC1-(2H-tetrazol-5-yl)propan-1-one
SMILESCCC(=O)c1nn[nH]n1
InChIInChI=1S/C4H6N4O/c1-2-3(9)4-5-7-8-6-4/h2H2,1H3,(H,5,6,7,8)
InChIKeyGJMUOBKFXWDDQI-UHFFFAOYSA-N
MW126.12 g/mol
LogP-0.21
Rot. Bonds2

About 1-(2H-tetrazol-5-yl)propan-1-one

1-(2H-tetrazol-5-yl)propan-1-one (PubChem CID 58432616) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)propan-1-one
PubChem CID58432616
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name1-(2H-tetrazol-5-yl)propan-1-one
SMILESCCC(=O)c1nn[nH]n1
InChIInChI=1S/C4H6N4O/c1-2-3(9)4-5-7-8-6-4/h2H2,1H3,(H,5,6,7,8)
InChIKeyGJMUOBKFXWDDQI-UHFFFAOYSA-N
XLogP-0.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-0.21
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)propan-1-one?
The IUPAC name of 1-(2H-tetrazol-5-yl)propan-1-one (CID 58432616) is 1-(2H-tetrazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)propan-1-one?
The canonical SMILES for 1-(2H-tetrazol-5-yl)propan-1-one is CCC(=O)c1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)propan-1-one?
The InChIKey is GJMUOBKFXWDDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c1-2-3(9)4-5-7-8-6-4/h2H2,1H3,(H,5,6,7,8).
What are the key properties of 1-(2H-tetrazol-5-yl)propan-1-one?
1-(2H-tetrazol-5-yl)propan-1-one has a molecular weight of 126.12 g/mol, XLogP of -0.21, 2 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)propan-1-one is sourced from PubChem (CID 58432616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).