triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate

C25H25Br2N5O6 — CID 139248661

IUPACtriethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)C(C(=O)OCC)N2C(C(=O)OCC)=NN(c3ccc(Br)cc3)C12
InChIInChI=1S/C25H25Br2N5O6/c1-4-36-23(33)19-21-30(20(24(34)37-5-2)29-31(21)17-11-7-15(26)8-12-17)22(25(35)38-6-3)32(28-19)18-13-9-16(27)10-14-18/h7-14,21-22H,4-6H2,1-3H3
InChIKeyOMCHYGNUWRKEPX-UHFFFAOYSA-N
MW651.31 g/mol
LogP3.86
Rot. Bonds8

About triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate

triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate (PubChem CID 139248661) has the molecular formula C25H25Br2N5O6 and a molecular weight of 651.31 g/mol. Its IUPAC name is triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate
PubChem CID139248661
Molecular FormulaC25H25Br2N5O6
Molecular Weight651.31 g/mol
Exact Mass649.02
IUPAC Nametriethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)C(C(=O)OCC)N2C(C(=O)OCC)=NN(c3ccc(Br)cc3)C12
InChIInChI=1S/C25H25Br2N5O6/c1-4-36-23(33)19-21-30(20(24(34)37-5-2)29-31(21)17-11-7-15(26)8-12-17)22(25(35)38-6-3)32(28-19)18-13-9-16(27)10-14-18/h7-14,21-22H,4-6H2,1-3H3
InChIKeyOMCHYGNUWRKEPX-UHFFFAOYSA-N
XLogP3.86
TPSA113.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40955209
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480852
ethyl (3S)-4-tert-butyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazole-5-carboxylate
CID 40538463
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
ethyl 2-(4-bromophenyl)-5-oxo-3-phenyl-3,4-dihydropyridazine-6-carboxylate
CID 14531395
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377131
ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate
CID 15396792
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357

Frequently Asked Questions

What is the IUPAC name of triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate?
The IUPAC name of triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate (CID 139248661) is triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate.
What is the SMILES notation for triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate?
The canonical SMILES for triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate is CCOC(=O)C1=NN(c2ccc(Br)cc2)C(C(=O)OCC)N2C(C(=O)OCC)=NN(c3ccc(Br)cc3)C12.
What is the InChIKey of triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate?
The InChIKey is OMCHYGNUWRKEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2N5O6/c1-4-36-23(33)19-21-30(20(24(34)37-5-2)29-31(21)17-11-7-15(26)8-12-17)22(25(35)38-6-3)32(28-19)18-13-9-16(27)10-14-18/h7-14,21-22H,4-6H2,1-3H3.
What are the key properties of triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate?
triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate has a molecular weight of 651.31 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate is sourced from PubChem (CID 139248661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).