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

C27H30N6O4 — CID 70686083

IUPACbis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C27H30N6O4/c34-26(36-20-24-18-32(30-28-24)16-14-22-8-3-1-4-9-22)12-7-13-27(35)37-21-25-19-33(31-29-25)17-15-23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20-21H2
InChIKeyYDCAGKNHSIJBSC-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.31
Rot. Bonds14

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

bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate (PubChem CID 70686083) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate.

Molecular Properties

Compound Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate
PubChem CID70686083
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C27H30N6O4/c34-26(36-20-24-18-32(30-28-24)16-14-22-8-3-1-4-9-22)12-7-13-27(35)37-21-25-19-33(31-29-25)17-15-23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20-21H2
InChIKeyYDCAGKNHSIJBSC-UHFFFAOYSA-N
XLogP3.31
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.31
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] pentanedioate?
The IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate (CID 70686083) is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate.
What is the SMILES notation for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate?
The canonical SMILES for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate is O=C(CCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1.
What is the InChIKey of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate?
The InChIKey is YDCAGKNHSIJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c34-26(36-20-24-18-32(30-28-24)16-14-22-8-3-1-4-9-22)12-7-13-27(35)37-21-25-19-33(31-29-25)17-15-23-10-5-2-6-11-23/h1-6,8-11,18-19H,7,12-17,20-21H2.
What are the key properties of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate?
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pentanedioate has a molecular weight of 502.58 g/mol, XLogP of 3.31, 14 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] pentanedioate is sourced from PubChem (CID 70686083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).