3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine

C14H23BrN4 — CID 105363417

IUPAC3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCCCC2CCBr)nc1CC
InChIInChI=1S/C14H23BrN4/c1-3-12-13(4-2)17-18-14(16-12)19-10-6-5-7-11(19)8-9-15/h11H,3-10H2,1-2H3
InChIKeyAIZGXTPZIRZKSD-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine

3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine (PubChem CID 105363417) has the molecular formula C14H23BrN4 and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine
PubChem CID105363417
Molecular FormulaC14H23BrN4
Molecular Weight327.27 g/mol
Exact Mass326.11
IUPAC Name3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCCCC2CCBr)nc1CC
InChIInChI=1S/C14H23BrN4/c1-3-12-13(4-2)17-18-14(16-12)19-10-6-5-7-11(19)8-9-15/h11H,3-10H2,1-2H3
InChIKeyAIZGXTPZIRZKSD-UHFFFAOYSA-N
XLogP3.14
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine (CID 105363417) is 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine is CCc1nnc(N2CCCCC2CCBr)nc1CC.
What is the InChIKey of 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The InChIKey is AIZGXTPZIRZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4/c1-3-12-13(4-2)17-18-14(16-12)19-10-6-5-7-11(19)8-9-15/h11H,3-10H2,1-2H3.
What are the key properties of 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine?
3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine has a molecular weight of 327.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromoethyl)piperidin-1-yl]-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 105363417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).