4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile

C17H11N7 — CID 20845280

IUPAC4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile
SMILESN#Cc1ccc(/C(=N\N)c2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C17H11N7/c18-9-10-5-7-11(8-6-10)14(22-19)17-21-16-15(23-24-17)12-3-1-2-4-13(12)20-16/h1-8H,19H2,(H,20,21,24)/b22-14+
InChIKeyJHAKXMUOJYBTKW-HYARGMPZSA-N
MW313.32 g/mol
LogP2.09
Rot. Bonds2

About 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile

4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile (PubChem CID 20845280) has the molecular formula C17H11N7 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile
PubChem CID20845280
Molecular FormulaC17H11N7
Molecular Weight313.32 g/mol
Exact Mass313.11
IUPAC Name4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile
SMILESN#Cc1ccc(/C(=N\N)c2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C17H11N7/c18-9-10-5-7-11(8-6-10)14(22-19)17-21-16-15(23-24-17)12-3-1-2-4-13(12)20-16/h1-8H,19H2,(H,20,21,24)/b22-14+
InChIKeyJHAKXMUOJYBTKW-HYARGMPZSA-N
XLogP2.09
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile?
The IUPAC name of 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile (CID 20845280) is 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile?
The canonical SMILES for 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile is N#Cc1ccc(/C(=N\N)c2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile?
The InChIKey is JHAKXMUOJYBTKW-HYARGMPZSA-N. The full InChI is InChI=1S/C17H11N7/c18-9-10-5-7-11(8-6-10)14(22-19)17-21-16-15(23-24-17)12-3-1-2-4-13(12)20-16/h1-8H,19H2,(H,20,21,24)/b22-14+.
What are the key properties of 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile?
4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile has a molecular weight of 313.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]benzonitrile is sourced from PubChem (CID 20845280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).