bis[(1-benzyltriazol-4-yl)methyl] hexanedioate

C26H28N6O4 — CID 70694453

IUPACbis[(1-benzyltriazol-4-yl)methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C26H28N6O4/c33-25(35-19-23-17-31(29-27-23)15-21-9-3-1-4-10-21)13-7-8-14-26(34)36-20-24-18-32(30-28-24)16-22-11-5-2-6-12-22/h1-6,9-12,17-18H,7-8,13-16,19-20H2
InChIKeyKPBKNIQBKIOOHS-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.31
Rot. Bonds13

About bis[(1-benzyltriazol-4-yl)methyl] hexanedioate

bis[(1-benzyltriazol-4-yl)methyl] hexanedioate (PubChem CID 70694453) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is bis[(1-benzyltriazol-4-yl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(1-benzyltriazol-4-yl)methyl] hexanedioate
PubChem CID70694453
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Namebis[(1-benzyltriazol-4-yl)methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C26H28N6O4/c33-25(35-19-23-17-31(29-27-23)15-21-9-3-1-4-10-21)13-7-8-14-26(34)36-20-24-18-32(30-28-24)16-22-11-5-2-6-12-22/h1-6,9-12,17-18H,7-8,13-16,19-20H2
InChIKeyKPBKNIQBKIOOHS-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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-benzyltriazol-4-yl)methyl] hexanedioate?
The IUPAC name of bis[(1-benzyltriazol-4-yl)methyl] hexanedioate (CID 70694453) is bis[(1-benzyltriazol-4-yl)methyl] hexanedioate.
What is the SMILES notation for bis[(1-benzyltriazol-4-yl)methyl] hexanedioate?
The canonical SMILES for bis[(1-benzyltriazol-4-yl)methyl] hexanedioate is O=C(CCCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of bis[(1-benzyltriazol-4-yl)methyl] hexanedioate?
The InChIKey is KPBKNIQBKIOOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c33-25(35-19-23-17-31(29-27-23)15-21-9-3-1-4-10-21)13-7-8-14-26(34)36-20-24-18-32(30-28-24)16-22-11-5-2-6-12-22/h1-6,9-12,17-18H,7-8,13-16,19-20H2.
What are the key properties of bis[(1-benzyltriazol-4-yl)methyl] hexanedioate?
bis[(1-benzyltriazol-4-yl)methyl] hexanedioate has a molecular weight of 488.55 g/mol, XLogP of 3.31, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-benzyltriazol-4-yl)methyl] hexanedioate is sourced from PubChem (CID 70694453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).