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

C6H10N4O — CID 23540423

IUPAC3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nn[nH]n1
InChIInChI=1S/C6H10N4O/c1-4(2)5(11)3-6-7-9-10-8-6/h4H,3H2,1-2H3,(H,7,8,9,10)
InChIKeyCMVJWIALTIDFFQ-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.03
Rot. Bonds3

About 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one

3-methyl-1-(2H-tetrazol-5-yl)butan-2-one (PubChem CID 23540423) has the molecular formula C6H10N4O and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
PubChem CID23540423
Molecular FormulaC6H10N4O
Molecular Weight154.17 g/mol
Exact Mass154.09
IUPAC Name3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nn[nH]n1
InChIInChI=1S/C6H10N4O/c1-4(2)5(11)3-6-7-9-10-8-6/h4H,3H2,1-2H3,(H,7,8,9,10)
InChIKeyCMVJWIALTIDFFQ-UHFFFAOYSA-N
XLogP-0.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(2H-tetrazol-5-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 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one (CID 23540423) is 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one is CC(C)C(=O)Cc1nn[nH]n1.
What is the InChIKey of 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one?
The InChIKey is CMVJWIALTIDFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O/c1-4(2)5(11)3-6-7-9-10-8-6/h4H,3H2,1-2H3,(H,7,8,9,10).
What are the key properties of 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one?
3-methyl-1-(2H-tetrazol-5-yl)butan-2-one has a molecular weight of 154.17 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2H-tetrazol-5-yl)butan-2-one is sourced from PubChem (CID 23540423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).