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

C13H16ClN5 — CID 64577059

IUPAC1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCn3cnnc3C2)cc1Cl
InChIInChI=1S/C13H16ClN5/c1-9(15)11-3-2-10(6-12(11)14)18-4-5-19-8-16-17-13(19)7-18/h2-3,6,8-9H,4-5,7,15H2,1H3
InChIKeyQIRJZAKQLLMBEF-UHFFFAOYSA-N
MW277.76 g/mol
LogP1.97
Rot. Bonds2

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

1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine (PubChem CID 64577059) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
PubChem CID64577059
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCn3cnnc3C2)cc1Cl
InChIInChI=1S/C13H16ClN5/c1-9(15)11-3-2-10(6-12(11)14)18-4-5-19-8-16-17-13(19)7-18/h2-3,6,8-9H,4-5,7,15H2,1H3
InChIKeyQIRJZAKQLLMBEF-UHFFFAOYSA-N
XLogP1.97
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine (CID 64577059) is 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine is CC(N)c1ccc(N2CCn3cnnc3C2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
The InChIKey is QIRJZAKQLLMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-9(15)11-3-2-10(6-12(11)14)18-4-5-19-8-16-17-13(19)7-18/h2-3,6,8-9H,4-5,7,15H2,1H3.
What are the key properties of 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine?
1-[2-chloro-4-(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 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine is sourced from PubChem (CID 64577059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).