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

C13H21BrN4 — CID 102786448

IUPAC3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCC(C)C2CBr)nc1CC
InChIInChI=1S/C13H21BrN4/c1-4-10-11(5-2)16-17-13(15-10)18-7-6-9(3)12(18)8-14/h9,12H,4-8H2,1-3H3
InChIKeyQGHAUEGJTWXNAZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.61
Rot. Bonds4

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

3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine (PubChem CID 102786448) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine
PubChem CID102786448
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(N2CCC(C)C2CBr)nc1CC
InChIInChI=1S/C13H21BrN4/c1-4-10-11(5-2)16-17-13(15-10)18-7-6-9(3)12(18)8-14/h9,12H,4-8H2,1-3H3
InChIKeyQGHAUEGJTWXNAZ-UHFFFAOYSA-N
XLogP2.61
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.61
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)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine (CID 102786448) is 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine is CCc1nnc(N2CCC(C)C2CBr)nc1CC.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
The InChIKey is QGHAUEGJTWXNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-4-10-11(5-2)16-17-13(15-10)18-7-6-9(3)12(18)8-14/h9,12H,4-8H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine?
3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine has a molecular weight of 313.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 102786448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).