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

C21H18N4O3 — CID 118721217

IUPACprop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate
SMILESC#CCOC(=O)N1Cc2nc(-c3ccc(OC)cc3)nn2-c2cc(C)ccc21
InChIInChI=1S/C21H18N4O3/c1-4-11-28-21(26)24-13-19-22-20(15-6-8-16(27-3)9-7-15)23-25(19)18-12-14(2)5-10-17(18)24/h1,5-10,12H,11,13H2,2-3H3
InChIKeyYGSIRGMGTKWRKR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.34
Rot. Bonds3

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

prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate (PubChem CID 118721217) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate
PubChem CID118721217
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Nameprop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate
SMILESC#CCOC(=O)N1Cc2nc(-c3ccc(OC)cc3)nn2-c2cc(C)ccc21
InChIInChI=1S/C21H18N4O3/c1-4-11-28-21(26)24-13-19-22-20(15-6-8-16(27-3)9-7-15)23-25(19)18-12-14(2)5-10-17(18)24/h1,5-10,12H,11,13H2,2-3H3
InChIKeyYGSIRGMGTKWRKR-UHFFFAOYSA-N
XLogP3.34
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate (CID 118721217) is prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate is C#CCOC(=O)N1Cc2nc(-c3ccc(OC)cc3)nn2-c2cc(C)ccc21.
What is the InChIKey of prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
The InChIKey is YGSIRGMGTKWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-4-11-28-21(26)24-13-19-22-20(15-6-8-16(27-3)9-7-15)23-25(19)18-12-14(2)5-10-17(18)24/h1,5-10,12H,11,13H2,2-3H3.
What are the key properties of prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate?
prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-methoxyphenyl)-8-methyl-4H-[1,2,4]triazolo[1,5-a]quinoxaline-5-carboxylate is sourced from PubChem (CID 118721217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).