bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate

C29H27N7O4 — CID 70686085

IUPACbis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1cn(CCc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(CCc3ccccc3)nn2)n1
InChIInChI=1S/C29H27N7O4/c37-28(39-20-24-18-35(33-31-24)16-14-22-8-3-1-4-9-22)26-12-7-13-27(30-26)29(38)40-21-25-19-36(34-32-25)17-15-23-10-5-2-6-11-23/h1-13,18-19H,14-17,20-21H2
InChIKeyGKPNDBHYQULBJU-UHFFFAOYSA-N
MW537.58 g/mol
LogP3.46
Rot. Bonds12

About bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate

bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate (PubChem CID 70686085) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate
PubChem CID70686085
Molecular FormulaC29H27N7O4
Molecular Weight537.58 g/mol
Exact Mass537.21
IUPAC Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1cn(CCc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(CCc3ccccc3)nn2)n1
InChIInChI=1S/C29H27N7O4/c37-28(39-20-24-18-35(33-31-24)16-14-22-8-3-1-4-9-22)26-12-7-13-27(30-26)29(38)40-21-25-19-36(34-32-25)17-15-23-10-5-2-6-11-23/h1-13,18-19H,14-17,20-21H2
InChIKeyGKPNDBHYQULBJU-UHFFFAOYSA-N
XLogP3.46
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate (CID 70686085) is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate is O=C(OCc1cn(CCc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(CCc3ccccc3)nn2)n1.
What is the InChIKey of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate?
The InChIKey is GKPNDBHYQULBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c37-28(39-20-24-18-35(33-31-24)16-14-22-8-3-1-4-9-22)26-12-7-13-27(30-26)29(38)40-21-25-19-36(34-32-25)17-15-23-10-5-2-6-11-23/h1-13,18-19H,14-17,20-21H2.
What are the key properties of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate?
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate has a molecular weight of 537.58 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 70686085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).