1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine

C14H18BrN5 — CID 64577052

IUPAC1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCn3cnnc3C2)c(Br)c1
InChIInChI=1S/C14H18BrN5/c1-10(16-2)11-3-4-13(12(15)7-11)19-5-6-20-9-17-18-14(20)8-19/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyOXRLSRGSVSLTOX-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.34
Rot. Bonds3

About 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine

1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine (PubChem CID 64577052) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine
PubChem CID64577052
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCn3cnnc3C2)c(Br)c1
InChIInChI=1S/C14H18BrN5/c1-10(16-2)11-3-4-13(12(15)7-11)19-5-6-20-9-17-18-14(20)8-19/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyOXRLSRGSVSLTOX-UHFFFAOYSA-N
XLogP2.34
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine (CID 64577052) is 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCn3cnnc3C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine?
The InChIKey is OXRLSRGSVSLTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-10(16-2)11-3-4-13(12(15)7-11)19-5-6-20-9-17-18-14(20)8-19/h3-4,7,9-10,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine?
1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine has a molecular weight of 336.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 64577052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).