3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one

C8H14N4O — CID 107047052

IUPAC3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O/c1-4-6(2)7(13)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyVFKYJPGNKFIFDV-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.37
Rot. Bonds4

About 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one

3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one (PubChem CID 107047052) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
PubChem CID107047052
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
SMILESCCC(C)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C8H14N4O/c1-4-6(2)7(13)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3
InChIKeyVFKYJPGNKFIFDV-UHFFFAOYSA-N
XLogP0.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-(2-methyltetrazol-5-yl)pentan-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 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The IUPAC name of 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one (CID 107047052) is 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The canonical SMILES for 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one is CCC(C)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
The InChIKey is VFKYJPGNKFIFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-4-6(2)7(13)5-8-9-11-12(3)10-8/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one?
3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one has a molecular weight of 182.23 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 107047052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).