methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate

C24H17N5O4 — CID 44586052

IUPACmethyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1
InChIInChI=1S/C24H17N5O4/c1-33-23(31)16-13-11-15(12-14-16)22(30)26-20-21-27-29(17-7-3-2-4-8-17)24(32)28(21)19-10-6-5-9-18(19)25-20/h2-14H,1H3,(H,25,26,30)
InChIKeySUJWYCOLCGNFBS-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.07
Rot. Bonds4

About methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate

methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate (PubChem CID 44586052) has the molecular formula C24H17N5O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate
PubChem CID44586052
Molecular FormulaC24H17N5O4
Molecular Weight439.43 g/mol
Exact Mass439.13
IUPAC Namemethyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1
InChIInChI=1S/C24H17N5O4/c1-33-23(31)16-13-11-15(12-14-16)22(30)26-20-21-27-29(17-7-3-2-4-8-17)24(32)28(21)19-10-6-5-9-18(19)25-20/h2-14H,1H3,(H,25,26,30)
InChIKeySUJWYCOLCGNFBS-UHFFFAOYSA-N
XLogP3.07
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate (CID 44586052) is methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1.
What is the InChIKey of methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate?
The InChIKey is SUJWYCOLCGNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4/c1-33-23(31)16-13-11-15(12-14-16)22(30)26-20-21-27-29(17-7-3-2-4-8-17)24(32)28(21)19-10-6-5-9-18(19)25-20/h2-14H,1H3,(H,25,26,30).
What are the key properties of methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate?
methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate has a molecular weight of 439.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)carbamoyl]benzoate is sourced from PubChem (CID 44586052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).