2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline

C18H22N6 — CID 72704532

IUPAC2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline
SMILESCc1nc2ccccc2nc1CCc1nc(N2CCCC2)nn1C
InChIInChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKeyZUAIWYADJGPJRY-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.45
Rot. Bonds4

About 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline

2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline (PubChem CID 72704532) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline.

Molecular Properties

Compound Name2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline
PubChem CID72704532
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline
SMILESCc1nc2ccccc2nc1CCc1nc(N2CCCC2)nn1C
InChIInChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKeyZUAIWYADJGPJRY-UHFFFAOYSA-N
XLogP2.45
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline?
The IUPAC name of 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline (CID 72704532) is 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline.
What is the SMILES notation for 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline?
The canonical SMILES for 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline is Cc1nc2ccccc2nc1CCc1nc(N2CCCC2)nn1C.
What is the InChIKey of 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline?
The InChIKey is ZUAIWYADJGPJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline?
2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline has a molecular weight of 322.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline is sourced from PubChem (CID 72704532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).