ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C12H10ClN5O3 — CID 10804688

IUPACethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(N)cc3n2n1
InChIInChI=1S/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19)
InChIKeyPHZRIUMKYNXCCA-UHFFFAOYSA-N
MW307.70 g/mol
LogP0.98
Rot. Bonds2

About ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 10804688) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID10804688
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Nameethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(N)cc3n2n1
InChIInChI=1S/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19)
InChIKeyPHZRIUMKYNXCCA-UHFFFAOYSA-N
XLogP0.98
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate with MolForge

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Related Compounds

Tqx-173
CID 9840540
Ethyl 8-chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 44461607
7,8-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10357363
Ethyl 4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10422626
7,9-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10566031
ethyl 7-chloro-4-oxo-8-(1,2,4-triazol-4-yl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10570475
7-Chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10635371
Ethyl 7-chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10661355
7,8-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 10758555
Ethyl 7-amino-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10849846
Isopropyl 4,5-dihydro-4-oxo-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11521902
8-Amino-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11558128

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 10804688) is ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(N)cc3n2n1.
What is the InChIKey of ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is PHZRIUMKYNXCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c1-2-21-12(20)9-16-10-11(19)15-7-3-5(13)6(14)4-8(7)18(10)17-9/h3-4H,2,14H2,1H3,(H,15,19).
What are the key properties of ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 307.70 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 10804688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).