ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate

C25H27N5O4 — CID 139248658

IUPACethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccc(C)cc2)N=C(C(C)=O)C2N(c3ccc(C)cc3)N=C(C(C)=O)N12
InChIInChI=1S/C25H27N5O4/c1-6-34-25(33)24-28-22(18(5)32)27-29(19-11-7-15(2)8-12-19)23(28)21(17(4)31)26-30(24)20-13-9-16(3)10-14-20/h7-14,23-24H,6H2,1-5H3
InChIKeyOQCVETUHDMDLBS-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate

ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (PubChem CID 139248658) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
PubChem CID139248658
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Nameethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccc(C)cc2)N=C(C(C)=O)C2N(c3ccc(C)cc3)N=C(C(C)=O)N12
InChIInChI=1S/C25H27N5O4/c1-6-34-25(33)24-28-22(18(5)32)27-29(19-11-7-15(2)8-12-19)23(28)21(17(4)31)26-30(24)20-13-9-16(3)10-14-20/h7-14,23-24H,6H2,1-5H3
InChIKeyOQCVETUHDMDLBS-UHFFFAOYSA-N
XLogP3.01
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (CID 139248658) is ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is CCOC(=O)C1N(c2ccc(C)cc2)N=C(C(C)=O)C2N(c3ccc(C)cc3)N=C(C(C)=O)N12.
What is the InChIKey of ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The InChIKey is OQCVETUHDMDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-6-34-25(33)24-28-22(18(5)32)27-29(19-11-7-15(2)8-12-19)23(28)21(17(4)31)26-30(24)20-13-9-16(3)10-14-20/h7-14,23-24H,6H2,1-5H3.
What are the key properties of ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 139248658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).