1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline

C16H10N4O2 — CID 575642

IUPAC1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESO=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1
InChIInChI=1S/C16H10N4O2/c21-20(22)13-6-3-5-12(10-13)16-18-17-15-9-8-11-4-1-2-7-14(11)19(15)16/h1-10H
InChIKeyBEQYRFSUIRGHST-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.46
Rot. Bonds2

About 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline

1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 575642) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID575642
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESO=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1
InChIInChI=1S/C16H10N4O2/c21-20(22)13-6-3-5-12(10-13)16-18-17-15-9-8-11-4-1-2-7-14(11)19(15)16/h1-10H
InChIKeyBEQYRFSUIRGHST-UHFFFAOYSA-N
XLogP3.46
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 575642) is 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline is O=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1.
What is the InChIKey of 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is BEQYRFSUIRGHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c21-20(22)13-6-3-5-12(10-13)16-18-17-15-9-8-11-4-1-2-7-14(11)19(15)16/h1-10H.
What are the key properties of 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline?
1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 290.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 575642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).