bis(triazolo[4,5-b]pyridin-1-yl) octanedioate

C18H18N8O4 — CID 87354613

IUPACbis(triazolo[4,5-b]pyridin-1-yl) octanedioate
SMILESO=C(CCCCCCC(=O)On1nnc2ncccc21)On1nnc2ncccc21
InChIInChI=1S/C18H18N8O4/c27-15(29-25-13-7-5-11-19-17(13)21-23-25)9-3-1-2-4-10-16(28)30-26-14-8-6-12-20-18(14)22-24-26/h5-8,11-12H,1-4,9-10H2
InChIKeyARSBLUIGBLSLKK-UHFFFAOYSA-N
MW410.39 g/mol
LogP0.92
Rot. Bonds9

About bis(triazolo[4,5-b]pyridin-1-yl) octanedioate

bis(triazolo[4,5-b]pyridin-1-yl) octanedioate (PubChem CID 87354613) has the molecular formula C18H18N8O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is bis(triazolo[4,5-b]pyridin-1-yl) octanedioate.

Molecular Properties

Compound Namebis(triazolo[4,5-b]pyridin-1-yl) octanedioate
PubChem CID87354613
Molecular FormulaC18H18N8O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Namebis(triazolo[4,5-b]pyridin-1-yl) octanedioate
SMILESO=C(CCCCCCC(=O)On1nnc2ncccc21)On1nnc2ncccc21
InChIInChI=1S/C18H18N8O4/c27-15(29-25-13-7-5-11-19-17(13)21-23-25)9-3-1-2-4-10-16(28)30-26-14-8-6-12-20-18(14)22-24-26/h5-8,11-12H,1-4,9-10H2
InChIKeyARSBLUIGBLSLKK-UHFFFAOYSA-N
XLogP0.92
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(triazolo[4,5-b]pyridin-1-yl) octanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(triazolo[4,5-b]pyridin-1-yl) octanedioate?
The IUPAC name of bis(triazolo[4,5-b]pyridin-1-yl) octanedioate (CID 87354613) is bis(triazolo[4,5-b]pyridin-1-yl) octanedioate.
What is the SMILES notation for bis(triazolo[4,5-b]pyridin-1-yl) octanedioate?
The canonical SMILES for bis(triazolo[4,5-b]pyridin-1-yl) octanedioate is O=C(CCCCCCC(=O)On1nnc2ncccc21)On1nnc2ncccc21.
What is the InChIKey of bis(triazolo[4,5-b]pyridin-1-yl) octanedioate?
The InChIKey is ARSBLUIGBLSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O4/c27-15(29-25-13-7-5-11-19-17(13)21-23-25)9-3-1-2-4-10-16(28)30-26-14-8-6-12-20-18(14)22-24-26/h5-8,11-12H,1-4,9-10H2.
What are the key properties of bis(triazolo[4,5-b]pyridin-1-yl) octanedioate?
bis(triazolo[4,5-b]pyridin-1-yl) octanedioate has a molecular weight of 410.39 g/mol, XLogP of 0.92, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triazolo[4,5-b]pyridin-1-yl) octanedioate is sourced from PubChem (CID 87354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).