N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine

C12H21BrN4 — CID 105363418

IUPACN-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine
SMILESCCc1nnc(N(CCBr)C(C)C)nc1CC
InChIInChI=1S/C12H21BrN4/c1-5-10-11(6-2)15-16-12(14-10)17(8-7-13)9(3)4/h9H,5-8H2,1-4H3
InChIKeyJLVIDVSTOYBKQI-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.61
Rot. Bonds6

About N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine

N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine (PubChem CID 105363418) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine
PubChem CID105363418
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC NameN-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine
SMILESCCc1nnc(N(CCBr)C(C)C)nc1CC
InChIInChI=1S/C12H21BrN4/c1-5-10-11(6-2)15-16-12(14-10)17(8-7-13)9(3)4/h9H,5-8H2,1-4H3
InChIKeyJLVIDVSTOYBKQI-UHFFFAOYSA-N
XLogP2.61
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
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 N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine?
The IUPAC name of N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine (CID 105363418) is N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine?
The canonical SMILES for N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine is CCc1nnc(N(CCBr)C(C)C)nc1CC.
What is the InChIKey of N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine?
The InChIKey is JLVIDVSTOYBKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-5-10-11(6-2)15-16-12(14-10)17(8-7-13)9(3)4/h9H,5-8H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine?
N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine has a molecular weight of 301.23 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5,6-diethyl-N-propan-2-yl-1,2,4-triazin-3-amine is sourced from PubChem (CID 105363418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).