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

C25H26N6O4 — CID 70686082

IUPACbis[(1-benzyltriazol-4-yl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C25H26N6O4/c32-24(34-18-22-16-30(28-26-22)14-20-8-3-1-4-9-20)12-7-13-25(33)35-19-23-17-31(29-27-23)15-21-10-5-2-6-11-21/h1-6,8-11,16-17H,7,12-15,18-19H2
InChIKeyPTVCVMQSCHTLDR-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.92
Rot. Bonds12

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

bis[(1-benzyltriazol-4-yl)methyl] pentanedioate (PubChem CID 70686082) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is bis[(1-benzyltriazol-4-yl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(1-benzyltriazol-4-yl)methyl] pentanedioate
PubChem CID70686082
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Namebis[(1-benzyltriazol-4-yl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C25H26N6O4/c32-24(34-18-22-16-30(28-26-22)14-20-8-3-1-4-9-20)12-7-13-25(33)35-19-23-17-31(29-27-23)15-21-10-5-2-6-11-21/h1-6,8-11,16-17H,7,12-15,18-19H2
InChIKeyPTVCVMQSCHTLDR-UHFFFAOYSA-N
XLogP2.92
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
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-benzyltriazol-4-yl)methyl] pentanedioate?
The IUPAC name of bis[(1-benzyltriazol-4-yl)methyl] pentanedioate (CID 70686082) is bis[(1-benzyltriazol-4-yl)methyl] pentanedioate.
What is the SMILES notation for bis[(1-benzyltriazol-4-yl)methyl] pentanedioate?
The canonical SMILES for bis[(1-benzyltriazol-4-yl)methyl] pentanedioate is O=C(CCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of bis[(1-benzyltriazol-4-yl)methyl] pentanedioate?
The InChIKey is PTVCVMQSCHTLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c32-24(34-18-22-16-30(28-26-22)14-20-8-3-1-4-9-20)12-7-13-25(33)35-19-23-17-31(29-27-23)15-21-10-5-2-6-11-21/h1-6,8-11,16-17H,7,12-15,18-19H2.
What are the key properties of bis[(1-benzyltriazol-4-yl)methyl] pentanedioate?
bis[(1-benzyltriazol-4-yl)methyl] pentanedioate has a molecular weight of 474.52 g/mol, XLogP of 2.92, 12 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] pentanedioate is sourced from PubChem (CID 70686082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).