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

C13H16FN5 — CID 64580831

IUPAC2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine
SMILESNCCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C13H16FN5/c14-11-7-10(3-4-15)1-2-12(11)18-5-6-19-9-16-17-13(19)8-18/h1-2,7,9H,3-6,8,15H2
InChIKeyZBTAJVPTZJFEJK-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.94
Rot. Bonds3

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

2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine (PubChem CID 64580831) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine
PubChem CID64580831
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine
SMILESNCCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C13H16FN5/c14-11-7-10(3-4-15)1-2-12(11)18-5-6-19-9-16-17-13(19)8-18/h1-2,7,9H,3-6,8,15H2
InChIKeyZBTAJVPTZJFEJK-UHFFFAOYSA-N
XLogP0.94
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine?
The IUPAC name of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine (CID 64580831) is 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine?
The canonical SMILES for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine is NCCc1ccc(N2CCn3cnnc3C2)c(F)c1.
What is the InChIKey of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine?
The InChIKey is ZBTAJVPTZJFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c14-11-7-10(3-4-15)1-2-12(11)18-5-6-19-9-16-17-13(19)8-18/h1-2,7,9H,3-6,8,15H2.
What are the key properties of 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine?
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine has a molecular weight of 261.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 64580831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).