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

C13H15BrFN5 — CID 64575333

IUPAC2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine
SMILESNCC(c1ccc(Br)cc1F)N1CCn2cnnc2C1
InChIInChI=1S/C13H15BrFN5/c14-9-1-2-10(11(15)5-9)12(6-16)19-3-4-20-8-17-18-13(20)7-19/h1-2,5,8,12H,3-4,6-7,16H2
InChIKeySHUPBWYUXNSEGR-UHFFFAOYSA-N
MW340.20 g/mol
LogP1.70
Rot. Bonds3

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

2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine (PubChem CID 64575333) has the molecular formula C13H15BrFN5 and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine
PubChem CID64575333
Molecular FormulaC13H15BrFN5
Molecular Weight340.20 g/mol
Exact Mass339.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine
SMILESNCC(c1ccc(Br)cc1F)N1CCn2cnnc2C1
InChIInChI=1S/C13H15BrFN5/c14-9-1-2-10(11(15)5-9)12(6-16)19-3-4-20-8-17-18-13(20)7-19/h1-2,5,8,12H,3-4,6-7,16H2
InChIKeySHUPBWYUXNSEGR-UHFFFAOYSA-N
XLogP1.70
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine (CID 64575333) is 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine is NCC(c1ccc(Br)cc1F)N1CCn2cnnc2C1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
The InChIKey is SHUPBWYUXNSEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5/c14-9-1-2-10(11(15)5-9)12(6-16)19-3-4-20-8-17-18-13(20)7-19/h1-2,5,8,12H,3-4,6-7,16H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine has a molecular weight of 340.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine is sourced from PubChem (CID 64575333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).