2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline

C22H22N6O — CID 154874016

IUPAC2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline
SMILESCc1nc2ccc(-c3nc(Cc4cccnc4)nn3C3CCOC3)cc2nc1C
InChIInChI=1S/C22H22N6O/c1-14-15(2)25-20-11-17(5-6-19(20)24-14)22-26-21(10-16-4-3-8-23-12-16)27-28(22)18-7-9-29-13-18/h3-6,8,11-12,18H,7,9-10,13H2,1-2H3
InChIKeyRDWKREGNXICZLY-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.45
Rot. Bonds4

About 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline

2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline (PubChem CID 154874016) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline.

Molecular Properties

Compound Name2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline
PubChem CID154874016
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline
SMILESCc1nc2ccc(-c3nc(Cc4cccnc4)nn3C3CCOC3)cc2nc1C
InChIInChI=1S/C22H22N6O/c1-14-15(2)25-20-11-17(5-6-19(20)24-14)22-26-21(10-16-4-3-8-23-12-16)27-28(22)18-7-9-29-13-18/h3-6,8,11-12,18H,7,9-10,13H2,1-2H3
InChIKeyRDWKREGNXICZLY-UHFFFAOYSA-N
XLogP3.45
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline?
The IUPAC name of 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline (CID 154874016) is 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline.
What is the SMILES notation for 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline?
The canonical SMILES for 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline is Cc1nc2ccc(-c3nc(Cc4cccnc4)nn3C3CCOC3)cc2nc1C.
What is the InChIKey of 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline?
The InChIKey is RDWKREGNXICZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-15(2)25-20-11-17(5-6-19(20)24-14)22-26-21(10-16-4-3-8-23-12-16)27-28(22)18-7-9-29-13-18/h3-6,8,11-12,18H,7,9-10,13H2,1-2H3.
What are the key properties of 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline?
2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline has a molecular weight of 386.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline is sourced from PubChem (CID 154874016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).