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

C4H6N4O — CID 1276708

IUPAC1-(tetrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cnnn1
InChIInChI=1S/C4H6N4O/c1-4(9)2-8-3-5-6-7-8/h3H,2H2,1H3
InChIKeyWKAQFMJYDODWDD-UHFFFAOYSA-N
MW126.12 g/mol
LogP-0.74
Rot. Bonds2

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

1-(tetrazol-1-yl)propan-2-one (PubChem CID 1276708) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 1-(tetrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(tetrazol-1-yl)propan-2-one
PubChem CID1276708
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name1-(tetrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cnnn1
InChIInChI=1S/C4H6N4O/c1-4(9)2-8-3-5-6-7-8/h3H,2H2,1H3
InChIKeyWKAQFMJYDODWDD-UHFFFAOYSA-N
XLogP-0.74
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(tetrazol-1-yl)propan-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 1-(tetrazol-1-yl)propan-2-one?
The IUPAC name of 1-(tetrazol-1-yl)propan-2-one (CID 1276708) is 1-(tetrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(tetrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(tetrazol-1-yl)propan-2-one is CC(=O)Cn1cnnn1.
What is the InChIKey of 1-(tetrazol-1-yl)propan-2-one?
The InChIKey is WKAQFMJYDODWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c1-4(9)2-8-3-5-6-7-8/h3H,2H2,1H3.
What are the key properties of 1-(tetrazol-1-yl)propan-2-one?
1-(tetrazol-1-yl)propan-2-one has a molecular weight of 126.12 g/mol, XLogP of -0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tetrazol-1-yl)propan-2-one is sourced from PubChem (CID 1276708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).