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

C28H32N6O4 — CID 70692406

IUPACbis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C28H32N6O4/c35-27(37-21-25-19-33(31-29-25)17-15-23-9-3-1-4-10-23)13-7-8-14-28(36)38-22-26-20-34(32-30-26)18-16-24-11-5-2-6-12-24/h1-6,9-12,19-20H,7-8,13-18,21-22H2
InChIKeyYGGCTWVBZXJQKF-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.70
Rot. Bonds15

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

bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate (PubChem CID 70692406) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate.

Molecular Properties

Compound Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate
PubChem CID70692406
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C28H32N6O4/c35-27(37-21-25-19-33(31-29-25)17-15-23-9-3-1-4-10-23)13-7-8-14-28(36)38-22-26-20-34(32-30-26)18-16-24-11-5-2-6-12-24/h1-6,9-12,19-20H,7-8,13-18,21-22H2
InChIKeyYGGCTWVBZXJQKF-UHFFFAOYSA-N
XLogP3.70
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate?
The IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate (CID 70692406) is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate.
What is the SMILES notation for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate?
The canonical SMILES for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate is O=C(CCCCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1.
What is the InChIKey of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate?
The InChIKey is YGGCTWVBZXJQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-27(37-21-25-19-33(31-29-25)17-15-23-9-3-1-4-10-23)13-7-8-14-28(36)38-22-26-20-34(32-30-26)18-16-24-11-5-2-6-12-24/h1-6,9-12,19-20H,7-8,13-18,21-22H2.
What are the key properties of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate?
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] hexanedioate has a molecular weight of 516.60 g/mol, XLogP of 3.70, 15 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] hexanedioate is sourced from PubChem (CID 70692406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).