4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

C18H15N5 — CID 5308002

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESc1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIInChI=1S/C18H15N5/c1-2-6-14-11-22(10-9-13(14)5-1)17-18-21-19-12-23(18)16-8-4-3-7-15(16)20-17/h1-8,12H,9-11H2
InChIKeySCEARCRDIGYGFJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.84
Rot. Bonds1

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 5308002) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID5308002
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESc1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIInChI=1S/C18H15N5/c1-2-6-14-11-22(10-9-13(14)5-1)17-18-21-19-12-23(18)16-8-4-3-7-15(16)20-17/h1-8,12H,9-11H2
InChIKeySCEARCRDIGYGFJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 5308002) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is SCEARCRDIGYGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5/c1-2-6-14-11-22(10-9-13(14)5-1)17-18-21-19-12-23(18)16-8-4-3-7-15(16)20-17/h1-8,12H,9-11H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 301.35 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 5308002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).