4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

C15H13BrN4 — CID 65347798

IUPAC4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrc1ccc2nnc(C3CNCc4ccccc43)n2c1
InChIInChI=1S/C15H13BrN4/c16-11-5-6-14-18-19-15(20(14)9-11)13-8-17-7-10-3-1-2-4-12(10)13/h1-6,9,13,17H,7-8H2
InChIKeyVWJCLYVPMGLVNS-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.73
Rot. Bonds1

About 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 65347798) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID65347798
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrc1ccc2nnc(C3CNCc4ccccc43)n2c1
InChIInChI=1S/C15H13BrN4/c16-11-5-6-14-18-19-15(20(14)9-11)13-8-17-7-10-3-1-2-4-12(10)13/h1-6,9,13,17H,7-8H2
InChIKeyVWJCLYVPMGLVNS-UHFFFAOYSA-N
XLogP2.73
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 65347798) is 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline is Brc1ccc2nnc(C3CNCc4ccccc43)n2c1.
What is the InChIKey of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VWJCLYVPMGLVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c16-11-5-6-14-18-19-15(20(14)9-11)13-8-17-7-10-3-1-2-4-12(10)13/h1-6,9,13,17H,7-8H2.
What are the key properties of 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline?
4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 329.20 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 65347798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).