2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline

C22H19N5 — CID 54755731

IUPAC2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline
SMILESCc1ncc(C)n2nc(CCc3ccc4ccc5ccccc5c4n3)nc12
InChIInChI=1S/C22H19N5/c1-14-13-23-15(2)22-25-20(26-27(14)22)12-11-18-10-9-17-8-7-16-5-3-4-6-19(16)21(17)24-18/h3-10,13H,11-12H2,1-2H3
InChIKeyKPVMOCYYGXQWBT-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.23
Rot. Bonds3

About 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline

2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline (PubChem CID 54755731) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline.

Molecular Properties

Compound Name2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline
PubChem CID54755731
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline
SMILESCc1ncc(C)n2nc(CCc3ccc4ccc5ccccc5c4n3)nc12
InChIInChI=1S/C22H19N5/c1-14-13-23-15(2)22-25-20(26-27(14)22)12-11-18-10-9-17-8-7-16-5-3-4-6-19(16)21(17)24-18/h3-10,13H,11-12H2,1-2H3
InChIKeyKPVMOCYYGXQWBT-UHFFFAOYSA-N
XLogP4.23
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline?
The IUPAC name of 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline (CID 54755731) is 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline.
What is the SMILES notation for 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline?
The canonical SMILES for 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline is Cc1ncc(C)n2nc(CCc3ccc4ccc5ccccc5c4n3)nc12.
What is the InChIKey of 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline?
The InChIKey is KPVMOCYYGXQWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-14-13-23-15(2)22-25-20(26-27(14)22)12-11-18-10-9-17-8-7-16-5-3-4-6-19(16)21(17)24-18/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline?
2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline has a molecular weight of 353.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]benzo[h]quinoline is sourced from PubChem (CID 54755731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).