bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate

C15H10N8O4 — CID 163873045

IUPACbis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate
SMILESO=C(/C=C/CC(=O)On1nnc2cccnc21)On1nnc2cccnc21
InChIInChI=1S/C15H10N8O4/c24-12(26-22-14-10(18-20-22)4-2-8-16-14)6-1-7-13(25)27-23-15-11(19-21-23)5-3-9-17-15/h1-6,8-9H,7H2/b6-1+
InChIKeyPMMMWHBMRDVBQP-LZCJLJQNSA-N
MW366.30 g/mol
LogP-0.48
Rot. Bonds5

About bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate

bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate (PubChem CID 163873045) has the molecular formula C15H10N8O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate.

Molecular Properties

Compound Namebis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate
PubChem CID163873045
Molecular FormulaC15H10N8O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Namebis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate
SMILESO=C(/C=C/CC(=O)On1nnc2cccnc21)On1nnc2cccnc21
InChIInChI=1S/C15H10N8O4/c24-12(26-22-14-10(18-20-22)4-2-8-16-14)6-1-7-13(25)27-23-15-11(19-21-23)5-3-9-17-15/h1-6,8-9H,7H2/b6-1+
InChIKeyPMMMWHBMRDVBQP-LZCJLJQNSA-N
XLogP-0.48
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate?
The IUPAC name of bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate (CID 163873045) is bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate.
What is the SMILES notation for bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate?
The canonical SMILES for bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate is O=C(/C=C/CC(=O)On1nnc2cccnc21)On1nnc2cccnc21.
What is the InChIKey of bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate?
The InChIKey is PMMMWHBMRDVBQP-LZCJLJQNSA-N. The full InChI is InChI=1S/C15H10N8O4/c24-12(26-22-14-10(18-20-22)4-2-8-16-14)6-1-7-13(25)27-23-15-11(19-21-23)5-3-9-17-15/h1-6,8-9H,7H2/b6-1+.
What are the key properties of bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate?
bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate has a molecular weight of 366.30 g/mol, XLogP of -0.48, 5 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-3-yl) (E)-pent-2-enedioate is sourced from PubChem (CID 163873045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).