N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C13H20BrN5 — CID 80679479

IUPACN-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCCC(CC)N(CCBr)c1nccn2c(C)nnc12
InChIInChI=1S/C13H20BrN5/c1-4-11(5-2)19(8-6-14)12-13-17-16-10(3)18(13)9-7-15-12/h7,9,11H,4-6,8H2,1-3H3
InChIKeyHOUPQNXEWYSHGV-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.82
Rot. Bonds6

About N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 80679479) has the molecular formula C13H20BrN5 and a molecular weight of 326.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID80679479
Molecular FormulaC13H20BrN5
Molecular Weight326.24 g/mol
Exact Mass325.09
IUPAC NameN-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCCC(CC)N(CCBr)c1nccn2c(C)nnc12
InChIInChI=1S/C13H20BrN5/c1-4-11(5-2)19(8-6-14)12-13-17-16-10(3)18(13)9-7-15-12/h7,9,11H,4-6,8H2,1-3H3
InChIKeyHOUPQNXEWYSHGV-UHFFFAOYSA-N
XLogP2.82
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 80679479) is N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is CCC(CC)N(CCBr)c1nccn2c(C)nnc12.
What is the InChIKey of N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is HOUPQNXEWYSHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5/c1-4-11(5-2)19(8-6-14)12-13-17-16-10(3)18(13)9-7-15-12/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 326.24 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methyl-N-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 80679479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).