3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride

C14H14ClN5 — CID 71225126

IUPAC3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride
SMILESCl.c1ccc2cc(-c3nnc4n3CCNC4)ncc2c1
InChIInChI=1S/C14H13N5.ClH/c1-2-4-11-8-16-12(7-10(11)3-1)14-18-17-13-9-15-5-6-19(13)14;/h1-4,7-8,15H,5-6,9H2;1H
InChIKeyHAMZFIHNCGNFQH-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.02
Rot. Bonds1

About 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride

3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride (PubChem CID 71225126) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride
PubChem CID71225126
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride
SMILESCl.c1ccc2cc(-c3nnc4n3CCNC4)ncc2c1
InChIInChI=1S/C14H13N5.ClH/c1-2-4-11-8-16-12(7-10(11)3-1)14-18-17-13-9-15-5-6-19(13)14;/h1-4,7-8,15H,5-6,9H2;1H
InChIKeyHAMZFIHNCGNFQH-UHFFFAOYSA-N
XLogP2.02
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride?
The IUPAC name of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride (CID 71225126) is 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride is Cl.c1ccc2cc(-c3nnc4n3CCNC4)ncc2c1.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride?
The InChIKey is HAMZFIHNCGNFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5.ClH/c1-2-4-11-8-16-12(7-10(11)3-1)14-18-17-13-9-15-5-6-19(13)14;/h1-4,7-8,15H,5-6,9H2;1H.
What are the key properties of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride?
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)isoquinoline;hydrochloride is sourced from PubChem (CID 71225126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).