benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate

C25H22N4O3 — CID 118721219

IUPACbenzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate
SMILESCOc1ccc(-c2nc3n(n2)-c2cc(C)ccc2N(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C25H22N4O3/c1-17-8-13-21-22(14-17)29-23(26-24(27-29)19-9-11-20(31-2)12-10-19)15-28(21)25(30)32-16-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3
InChIKeyDXTDQXRWTVCHHP-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.91
Rot. Bonds4

About benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate

benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate (PubChem CID 118721219) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate
PubChem CID118721219
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Namebenzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate
SMILESCOc1ccc(-c2nc3n(n2)-c2cc(C)ccc2N(C(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C25H22N4O3/c1-17-8-13-21-22(14-17)29-23(26-24(27-29)19-9-11-20(31-2)12-10-19)15-28(21)25(30)32-16-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3
InChIKeyDXTDQXRWTVCHHP-UHFFFAOYSA-N
XLogP4.91
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
The IUPAC name of benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate (CID 118721219) is benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate.
What is the SMILES notation for benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
The canonical SMILES for benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate is COc1ccc(-c2nc3n(n2)-c2cc(C)ccc2N(C(=O)OCc2ccccc2)C3)cc1.
What is the InChIKey of benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
The InChIKey is DXTDQXRWTVCHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17-8-13-21-22(14-17)29-23(26-24(27-29)19-9-11-20(31-2)12-10-19)15-28(21)25(30)32-16-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3.
What are the key properties of benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate is sourced from PubChem (CID 118721219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).