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

C21H19N5O3 — CID 980010

IUPACmethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C21H19N5O3/c1-13-7-9-15(10-8-13)12-17-19(27)25-18(20(28)29-3)24-26(21(25)23-22-17)16-6-4-5-14(2)11-16/h4-11H,12H2,1-3H3
InChIKeyBPARANDLXZFOGN-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.27
Rot. Bonds4

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

methyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980010) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 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 Namemethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980010
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Namemethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C21H19N5O3/c1-13-7-9-15(10-8-13)12-17-19(27)25-18(20(28)29-3)24-26(21(25)23-22-17)16-6-4-5-14(2)11-16/h4-11H,12H2,1-3H3
InChIKeyBPARANDLXZFOGN-UHFFFAOYSA-N
XLogP2.27
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980010) is methyl 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 methyl 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 methyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is COC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12.
What is the InChIKey of methyl 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 BPARANDLXZFOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-7-9-15(10-8-13)12-17-19(27)25-18(20(28)29-3)24-26(21(25)23-22-17)16-6-4-5-14(2)11-16/h4-11H,12H2,1-3H3.
What are the key properties of methyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
methyl 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 389.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 980010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).