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

C31H25N7O6 — CID 139248653

IUPACethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)C2N(c3ccc([N+](=O)[O-])cc3)N=C(c3ccccc3)N12
InChIInChI=1S/C31H25N7O6/c1-2-44-31(39)30-34-28(22-11-7-4-8-12-22)33-35(23-13-17-25(18-14-23)37(40)41)29(34)27(21-9-5-3-6-10-21)32-36(30)24-15-19-26(20-16-24)38(42)43/h3-20,29-30H,2H2,1H3
InChIKeyPLTFOUNRIXVGCA-UHFFFAOYSA-N
MW591.58 g/mol
LogP5.13
Rot. Bonds8

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

ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (PubChem CID 139248653) has the molecular formula C31H25N7O6 and a molecular weight of 591.58 g/mol. Its IUPAC name is ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
PubChem CID139248653
Molecular FormulaC31H25N7O6
Molecular Weight591.58 g/mol
Exact Mass591.19
IUPAC Nameethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)C2N(c3ccc([N+](=O)[O-])cc3)N=C(c3ccccc3)N12
InChIInChI=1S/C31H25N7O6/c1-2-44-31(39)30-34-28(22-11-7-4-8-12-22)33-35(23-13-17-25(18-14-23)37(40)41)29(34)27(21-9-5-3-6-10-21)32-36(30)24-15-19-26(20-16-24)38(42)43/h3-20,29-30H,2H2,1H3
InChIKeyPLTFOUNRIXVGCA-UHFFFAOYSA-N
XLogP5.13
TPSA147.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (CID 139248653) is ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is CCOC(=O)C1N(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)C2N(c3ccc([N+](=O)[O-])cc3)N=C(c3ccccc3)N12.
What is the InChIKey of ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The InChIKey is PLTFOUNRIXVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O6/c1-2-44-31(39)30-34-28(22-11-7-4-8-12-22)33-35(23-13-17-25(18-14-23)37(40)41)29(34)27(21-9-5-3-6-10-21)32-36(30)24-15-19-26(20-16-24)38(42)43/h3-20,29-30H,2H2,1H3.
What are the key properties of ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate has a molecular weight of 591.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,6-bis(4-nitrophenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 139248653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).