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

C14H12ClN5O3 — CID 1234426

IUPACethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(C)c(=O)n12
InChIInChI=1S/C14H12ClN5O3/c1-3-23-13(22)11-18-20(10-6-4-9(15)5-7-10)14-17-16-8(2)12(21)19(11)14/h4-7H,3H2,1-2H3
InChIKeyYZHCCWJSNZIGGU-UHFFFAOYSA-N
MW333.74 g/mol
LogP1.41
Rot. Bonds3

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

ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 1234426) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID1234426
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Nameethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(C)c(=O)n12
InChIInChI=1S/C14H12ClN5O3/c1-3-23-13(22)11-18-20(10-6-4-9(15)5-7-10)14-17-16-8(2)12(21)19(11)14/h4-7H,3H2,1-2H3
InChIKeyYZHCCWJSNZIGGU-UHFFFAOYSA-N
XLogP1.41
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(4-chlorophenyl)-6-methyl-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 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 1234426) is ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(C)c(=O)n12.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is YZHCCWJSNZIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-3-23-13(22)11-18-20(10-6-4-9(15)5-7-10)14-17-16-8(2)12(21)19(11)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 333.74 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 1234426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).