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

C12H20N4O — CID 60763739

IUPAC1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C12H20N4O/c1-3-5-11(17)16-7-4-6-10(8-16)12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3
InChIKeyBJHKIKAZAWVCSK-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.32
Rot. Bonds3

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

1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 60763739) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID60763739
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C12H20N4O/c1-3-5-11(17)16-7-4-6-10(8-16)12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3
InChIKeyBJHKIKAZAWVCSK-UHFFFAOYSA-N
XLogP1.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-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-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 60763739) is 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(c2nncn2C)C1.
What is the InChIKey of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is BJHKIKAZAWVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-5-11(17)16-7-4-6-10(8-16)12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 236.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 60763739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).