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

C11H14BrN5S — CID 64577658

IUPAC2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine
SMILESNCC(c1ccc(Br)s1)N1CCn2cnnc2C1
InChIInChI=1S/C11H14BrN5S/c12-10-2-1-9(18-10)8(5-13)16-3-4-17-7-14-15-11(17)6-16/h1-2,7-8H,3-6,13H2
InChIKeyGJTFEEGMIFGBQE-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.62
Rot. Bonds3

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

2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine (PubChem CID 64577658) has the molecular formula C11H14BrN5S and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine
PubChem CID64577658
Molecular FormulaC11H14BrN5S
Molecular Weight328.24 g/mol
Exact Mass327.02
IUPAC Name2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine
SMILESNCC(c1ccc(Br)s1)N1CCn2cnnc2C1
InChIInChI=1S/C11H14BrN5S/c12-10-2-1-9(18-10)8(5-13)16-3-4-17-7-14-15-11(17)6-16/h1-2,7-8H,3-6,13H2
InChIKeyGJTFEEGMIFGBQE-UHFFFAOYSA-N
XLogP1.62
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine (CID 64577658) is 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine is NCC(c1ccc(Br)s1)N1CCn2cnnc2C1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
The InChIKey is GJTFEEGMIFGBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5S/c12-10-2-1-9(18-10)8(5-13)16-3-4-17-7-14-15-11(17)6-16/h1-2,7-8H,3-6,13H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine?
2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine has a molecular weight of 328.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanamine is sourced from PubChem (CID 64577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).