3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine

C12H19BrN4 — CID 105363434

IUPAC3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCC(Br)CC2)nc1CC
InChIInChI=1S/C12H19BrN4/c1-3-10-11(4-2)15-16-12(14-10)17-7-5-9(13)6-8-17/h9H,3-8H2,1-2H3
InChIKeyROWWPGRBALXAFR-UHFFFAOYSA-N
MW299.22 g/mol
LogP2.36
Rot. Bonds3

About 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine

3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine (PubChem CID 105363434) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine
PubChem CID105363434
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCC(Br)CC2)nc1CC
InChIInChI=1S/C12H19BrN4/c1-3-10-11(4-2)15-16-12(14-10)17-7-5-9(13)6-8-17/h9H,3-8H2,1-2H3
InChIKeyROWWPGRBALXAFR-UHFFFAOYSA-N
XLogP2.36
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine 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-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine (CID 105363434) is 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine is CCc1nnc(N2CCC(Br)CC2)nc1CC.
What is the InChIKey of 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine?
The InChIKey is ROWWPGRBALXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c1-3-10-11(4-2)15-16-12(14-10)17-7-5-9(13)6-8-17/h9H,3-8H2,1-2H3.
What are the key properties of 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine?
3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine has a molecular weight of 299.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopiperidin-1-yl)-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 105363434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).