6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

C20H13N7O2 — CID 57406221

IUPAC6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESO=[N+]([O-])c1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C20H13N7O2/c28-27(29)16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12H,10H2
InChIKeyBVRLCHQECMUEGV-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.23
Rot. Bonds4

About 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 57406221) has the molecular formula C20H13N7O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID57406221
Molecular FormulaC20H13N7O2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESO=[N+]([O-])c1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C20H13N7O2/c28-27(29)16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12H,10H2
InChIKeyBVRLCHQECMUEGV-UHFFFAOYSA-N
XLogP3.23
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 57406221) is 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is O=[N+]([O-])c1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1.
What is the InChIKey of 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is BVRLCHQECMUEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N7O2/c28-27(29)16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12H,10H2.
What are the key properties of 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 383.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 57406221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).