(4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate

C17H12N4O2 — CID 123246029

IUPAC(4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3ncc4nncn4c3c2)cc1
InChIInChI=1S/C17H12N4O2/c1-11-2-5-13(6-3-11)23-17(22)12-4-7-14-15(8-12)21-10-19-20-16(21)9-18-14/h2-10H,1H3
InChIKeyDCDSAHALJSIIKV-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.81
Rot. Bonds2

About (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate

(4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate (PubChem CID 123246029) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate
PubChem CID123246029
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name(4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3ncc4nncn4c3c2)cc1
InChIInChI=1S/C17H12N4O2/c1-11-2-5-13(6-3-11)23-17(22)12-4-7-14-15(8-12)21-10-19-20-16(21)9-18-14/h2-10H,1H3
InChIKeyDCDSAHALJSIIKV-UHFFFAOYSA-N
XLogP2.81
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 23542854
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
pyridin-4-yl 4-methylbenzoate
CID 12624128
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
CID 170244609
(4-methylphenyl) 3-(carbamoylamino)benzoate
CID 47098186
(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
CID 1115480
(4-acetylphenyl) 3-methylbenzoate
CID 795319

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
The IUPAC name of (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate (CID 123246029) is (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate.
What is the SMILES notation for (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
The canonical SMILES for (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate is Cc1ccc(OC(=O)c2ccc3ncc4nncn4c3c2)cc1.
What is the InChIKey of (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
The InChIKey is DCDSAHALJSIIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-11-2-5-13(6-3-11)23-17(22)12-4-7-14-15(8-12)21-10-19-20-16(21)9-18-14/h2-10H,1H3.
What are the key properties of (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate?
(4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) [1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylate is sourced from PubChem (CID 123246029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).