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

C5H8N4O — CID 11171015

IUPAC4-(tetrazol-2-yl)butan-2-one
SMILESCC(=O)CCn1ncnn1
InChIInChI=1S/C5H8N4O/c1-5(10)2-3-9-7-4-6-8-9/h4H,2-3H2,1H3
InChIKeyCGHZRZBMQQSICF-UHFFFAOYSA-N
MW140.15 g/mol
LogP-0.35
Rot. Bonds3

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

4-(tetrazol-2-yl)butan-2-one (PubChem CID 11171015) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 4-(tetrazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(tetrazol-2-yl)butan-2-one
PubChem CID11171015
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name4-(tetrazol-2-yl)butan-2-one
SMILESCC(=O)CCn1ncnn1
InChIInChI=1S/C5H8N4O/c1-5(10)2-3-9-7-4-6-8-9/h4H,2-3H2,1H3
InChIKeyCGHZRZBMQQSICF-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

Analyze 4-(tetrazol-2-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(tetrazol-2-yl)butan-2-one?
The IUPAC name of 4-(tetrazol-2-yl)butan-2-one (CID 11171015) is 4-(tetrazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(tetrazol-2-yl)butan-2-one?
The canonical SMILES for 4-(tetrazol-2-yl)butan-2-one is CC(=O)CCn1ncnn1.
What is the InChIKey of 4-(tetrazol-2-yl)butan-2-one?
The InChIKey is CGHZRZBMQQSICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c1-5(10)2-3-9-7-4-6-8-9/h4H,2-3H2,1H3.
What are the key properties of 4-(tetrazol-2-yl)butan-2-one?
4-(tetrazol-2-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-2-yl)butan-2-one is sourced from PubChem (CID 11171015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).