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

C13H16ClN5 — CID 64580450

IUPAC2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
SMILESNCCc1c(Cl)cccc1N1CCn2cnnc2C1
InChIInChI=1S/C13H16ClN5/c14-11-2-1-3-12(10(11)4-5-15)18-6-7-19-9-16-17-13(19)8-18/h1-3,9H,4-8,15H2
InChIKeyOIKWYSIUMSCTIG-UHFFFAOYSA-N
MW277.76 g/mol
LogP1.45
Rot. Bonds3

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

2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine (PubChem CID 64580450) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
PubChem CID64580450
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
SMILESNCCc1c(Cl)cccc1N1CCn2cnnc2C1
InChIInChI=1S/C13H16ClN5/c14-11-2-1-3-12(10(11)4-5-15)18-6-7-19-9-16-17-13(19)8-18/h1-3,9H,4-8,15H2
InChIKeyOIKWYSIUMSCTIG-UHFFFAOYSA-N
XLogP1.45
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
The IUPAC name of 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine (CID 64580450) is 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
The canonical SMILES for 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine is NCCc1c(Cl)cccc1N1CCn2cnnc2C1.
What is the InChIKey of 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
The InChIKey is OIKWYSIUMSCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c14-11-2-1-3-12(10(11)4-5-15)18-6-7-19-9-16-17-13(19)8-18/h1-3,9H,4-8,15H2.
What are the key properties of 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine has a molecular weight of 277.76 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine is sourced from PubChem (CID 64580450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).