4-(tetrazol-1-yl)butan-2-one

C5H8N4O — CID 54042944

IUPAC4-(tetrazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cnnn1
InChIInChI=1S/C5H8N4O/c1-5(10)2-3-9-4-6-7-8-9/h4H,2-3H2,1H3
InChIKeyLNPZDCRGQWWEAE-UHFFFAOYSA-N
MW140.15 g/mol
LogP-0.35
Rot. Bonds3

About 4-(tetrazol-1-yl)butan-2-one

4-(tetrazol-1-yl)butan-2-one (PubChem CID 54042944) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 4-(tetrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(tetrazol-1-yl)butan-2-one
PubChem CID54042944
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name4-(tetrazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cnnn1
InChIInChI=1S/C5H8N4O/c1-5(10)2-3-9-4-6-7-8-9/h4H,2-3H2,1H3
InChIKeyLNPZDCRGQWWEAE-UHFFFAOYSA-N
XLogP-0.35
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(tetrazol-1-yl)butan-2-one?
The IUPAC name of 4-(tetrazol-1-yl)butan-2-one (CID 54042944) is 4-(tetrazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(tetrazol-1-yl)butan-2-one?
The canonical SMILES for 4-(tetrazol-1-yl)butan-2-one is CC(=O)CCn1cnnn1.
What is the InChIKey of 4-(tetrazol-1-yl)butan-2-one?
The InChIKey is LNPZDCRGQWWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c1-5(10)2-3-9-4-6-7-8-9/h4H,2-3H2,1H3.
What are the key properties of 4-(tetrazol-1-yl)butan-2-one?
4-(tetrazol-1-yl)butan-2-one has a molecular weight of 140.15 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tetrazol-1-yl)butan-2-one is sourced from PubChem (CID 54042944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).