bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate

C26H28N6O4 — CID 70692404

IUPACbis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate
SMILESO=C(CCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C26H28N6O4/c33-25(35-19-23-17-31(29-27-23)15-13-21-7-3-1-4-8-21)11-12-26(34)36-20-24-18-32(30-28-24)16-14-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2
InChIKeyPYQFMWFKJIZIDQ-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.92
Rot. Bonds13

About bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate

bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate (PubChem CID 70692404) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate.

Molecular Properties

Compound Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate
PubChem CID70692404
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate
SMILESO=C(CCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C26H28N6O4/c33-25(35-19-23-17-31(29-27-23)15-13-21-7-3-1-4-8-21)11-12-26(34)36-20-24-18-32(30-28-24)16-14-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2
InChIKeyPYQFMWFKJIZIDQ-UHFFFAOYSA-N
XLogP2.92
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate?
The IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate (CID 70692404) is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate.
What is the SMILES notation for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate?
The canonical SMILES for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate is O=C(CCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1.
What is the InChIKey of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate?
The InChIKey is PYQFMWFKJIZIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c33-25(35-19-23-17-31(29-27-23)15-13-21-7-3-1-4-8-21)11-12-26(34)36-20-24-18-32(30-28-24)16-14-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2.
What are the key properties of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate?
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate has a molecular weight of 488.55 g/mol, XLogP of 2.92, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] butanedioate is sourced from PubChem (CID 70692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).