diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate

C24H28N6O8 — CID 4232507

IUPACdiethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2Cn2nnc(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C24H28N6O8/c1-5-35-21(31)17-19(23(33)37-7-3)29(27-25-17)13-15-11-9-10-12-16(15)14-30-20(24(34)38-8-4)18(26-28-30)22(32)36-6-2/h9-12H,5-8,13-14H2,1-4H3
InChIKeyYTXBREZCNXEJKE-UHFFFAOYSA-N
MW528.52 g/mol
LogP1.67
Rot. Bonds12

About diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate

diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate (PubChem CID 4232507) has the molecular formula C24H28N6O8 and a molecular weight of 528.52 g/mol. Its IUPAC name is diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
PubChem CID4232507
Molecular FormulaC24H28N6O8
Molecular Weight528.52 g/mol
Exact Mass528.20
IUPAC Namediethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2Cn2nnc(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C24H28N6O8/c1-5-35-21(31)17-19(23(33)37-7-3)29(27-25-17)13-15-11-9-10-12-16(15)14-30-20(24(34)38-8-4)18(26-28-30)22(32)36-6-2/h9-12H,5-8,13-14H2,1-4H3
InChIKeyYTXBREZCNXEJKE-UHFFFAOYSA-N
XLogP1.67
TPSA166.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-1-[(2-cyanophenyl)methyl]triazole-4-carboxylate
CID 82222745
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15988255
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate
CID 13414023
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103111894
diethyl 1-trimethylsilyltriazole-4,5-dicarboxylate
CID 71368721
ethyl triazolo[1,5-a]pyridine-3-carboxylate
CID 13111408
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate (CID 4232507) is diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(Cc2ccccc2Cn2nnc(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate?
The InChIKey is YTXBREZCNXEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O8/c1-5-35-21(31)17-19(23(33)37-7-3)29(27-25-17)13-15-11-9-10-12-16(15)14-30-20(24(34)38-8-4)18(26-28-30)22(32)36-6-2/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate?
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 528.52 g/mol, XLogP of 1.67, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 4232507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).