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

C22H21N5O3 — CID 980018

IUPACethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C22H21N5O3/c1-4-30-21(29)19-25-27(17-7-5-6-15(3)12-17)22-24-23-18(20(28)26(19)22)13-16-10-8-14(2)9-11-16/h5-12H,4,13H2,1-3H3
InChIKeyVIRPQBIGWRAJAG-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.66
Rot. Bonds5

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

ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980018) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980018
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Nameethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C22H21N5O3/c1-4-30-21(29)19-25-27(17-7-5-6-15(3)12-17)22-24-23-18(20(28)26(19)22)13-16-10-8-14(2)9-11-16/h5-12H,4,13H2,1-3H3
InChIKeyVIRPQBIGWRAJAG-UHFFFAOYSA-N
XLogP2.66
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980018) is ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12.
What is the InChIKey of ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is VIRPQBIGWRAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-30-21(29)19-25-27(17-7-5-6-15(3)12-17)22-24-23-18(20(28)26(19)22)13-16-10-8-14(2)9-11-16/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 980018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).