3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine

C12H19BrN4 — CID 105363423

IUPAC3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCCC2CBr)nc1CC
InChIInChI=1S/C12H19BrN4/c1-3-10-11(4-2)15-16-12(14-10)17-7-5-6-9(17)8-13/h9H,3-8H2,1-2H3
InChIKeyLGBLZYVSIVWXGI-UHFFFAOYSA-N
MW299.22 g/mol
LogP2.36
Rot. Bonds4

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

3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine (PubChem CID 105363423) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine
PubChem CID105363423
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCCC2CBr)nc1CC
InChIInChI=1S/C12H19BrN4/c1-3-10-11(4-2)15-16-12(14-10)17-7-5-6-9(17)8-13/h9H,3-8H2,1-2H3
InChIKeyLGBLZYVSIVWXGI-UHFFFAOYSA-N
XLogP2.36
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine (CID 105363423) is 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine is CCc1nnc(N2CCCC2CBr)nc1CC.
What is the InChIKey of 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The InChIKey is LGBLZYVSIVWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c1-3-10-11(4-2)15-16-12(14-10)17-7-5-6-9(17)8-13/h9H,3-8H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine has a molecular weight of 299.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)pyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 105363423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).