ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C12H8Cl2N4O3 — CID 10687616

IUPACethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)cc(Cl)c3n2n1
InChIInChI=1S/C12H8Cl2N4O3/c1-2-21-12(20)9-16-10-11(19)15-7-4-5(13)3-6(14)8(7)18(10)17-9/h3-4H,2H2,1H3,(H,15,19)
InChIKeyHBDGKFWNFDPTMC-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.05
Rot. Bonds2

About ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 10687616) has the molecular formula C12H8Cl2N4O3 and a molecular weight of 327.13 g/mol. Its IUPAC name is ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID10687616
Molecular FormulaC12H8Cl2N4O3
Molecular Weight327.13 g/mol
Exact Mass326.00
IUPAC Nameethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)cc(Cl)c3n2n1
InChIInChI=1S/C12H8Cl2N4O3/c1-2-21-12(20)9-16-10-11(19)15-7-4-5(13)3-6(14)8(7)18(10)17-9/h3-4H,2H2,1H3,(H,15,19)
InChIKeyHBDGKFWNFDPTMC-UHFFFAOYSA-N
XLogP2.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 10687616) is ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)cc(Cl)c3n2n1.
What is the InChIKey of ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is HBDGKFWNFDPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O3/c1-2-21-12(20)9-16-10-11(19)15-7-4-5(13)3-6(14)8(7)18(10)17-9/h3-4H,2H2,1H3,(H,15,19).
What are the key properties of ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 327.13 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,9-dichloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 10687616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).