ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate

C20H16ClN5O3 — CID 980013

IUPACethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C20H16ClN5O3/c1-2-29-19(28)17-24-26(15-10-8-14(21)9-11-15)20-23-22-16(18(27)25(17)20)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyMFBIPNZFNWQKRC-UHFFFAOYSA-N
MW409.83 g/mol
LogP2.70
Rot. Bonds5

About ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate

ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980013) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980013
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Nameethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C20H16ClN5O3/c1-2-29-19(28)17-24-26(15-10-8-14(21)9-11-15)20-23-22-16(18(27)25(17)20)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyMFBIPNZFNWQKRC-UHFFFAOYSA-N
XLogP2.70
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980013) is ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccccc3)c(=O)n12.
What is the InChIKey of ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is MFBIPNZFNWQKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-2-29-19(28)17-24-26(15-10-8-14(21)9-11-15)20-23-22-16(18(27)25(17)20)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 409.83 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 980013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).