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

C5H8N4O — CID 67725109

IUPAC1-(2H-tetrazol-5-yl)butan-2-one
SMILESCCC(=O)Cc1nn[nH]n1
InChIInChI=1S/C5H8N4O/c1-2-4(10)3-5-6-8-9-7-5/h2-3H2,1H3,(H,6,7,8,9)
InChIKeyHHFNCWUPBRPSEJ-UHFFFAOYSA-N
MW140.15 g/mol
LogP-0.28
Rot. Bonds3

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

1-(2H-tetrazol-5-yl)butan-2-one (PubChem CID 67725109) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)butan-2-one
PubChem CID67725109
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name1-(2H-tetrazol-5-yl)butan-2-one
SMILESCCC(=O)Cc1nn[nH]n1
InChIInChI=1S/C5H8N4O/c1-2-4(10)3-5-6-8-9-7-5/h2-3H2,1H3,(H,6,7,8,9)
InChIKeyHHFNCWUPBRPSEJ-UHFFFAOYSA-N
XLogP-0.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 5-0.28
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)butan-2-one?
The IUPAC name of 1-(2H-tetrazol-5-yl)butan-2-one (CID 67725109) is 1-(2H-tetrazol-5-yl)butan-2-one.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)butan-2-one?
The canonical SMILES for 1-(2H-tetrazol-5-yl)butan-2-one is CCC(=O)Cc1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)butan-2-one?
The InChIKey is HHFNCWUPBRPSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c1-2-4(10)3-5-6-8-9-7-5/h2-3H2,1H3,(H,6,7,8,9).
What are the key properties of 1-(2H-tetrazol-5-yl)butan-2-one?
1-(2H-tetrazol-5-yl)butan-2-one has a molecular weight of 140.15 g/mol, XLogP of -0.28, 3 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)butan-2-one is sourced from PubChem (CID 67725109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).