3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

C7H11N3O — CID 538189

IUPAC3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)C(=O)Cn1cncn1
InChIInChI=1S/C7H11N3O/c1-6(2)7(11)3-10-5-8-4-9-10/h4-6H,3H2,1-2H3
InChIKeyUBLJVBPQTOVWMH-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.50
Rot. Bonds3

About 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 538189) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID538189
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)C(=O)Cn1cncn1
InChIInChI=1S/C7H11N3O/c1-6(2)7(11)3-10-5-8-4-9-10/h4-6H,3H2,1-2H3
InChIKeyUBLJVBPQTOVWMH-UHFFFAOYSA-N
XLogP0.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 538189) is 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)C(=O)Cn1cncn1.
What is the InChIKey of 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is UBLJVBPQTOVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-6(2)7(11)3-10-5-8-4-9-10/h4-6H,3H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 153.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 538189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).