2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline

C16H10N4O2 — CID 23249560

IUPAC2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline
SMILESO=[N+]([O-])c1ccc(-c2nc3c4ccccc4ccn3n2)cc1
InChIInChI=1S/C16H10N4O2/c21-20(22)13-7-5-12(6-8-13)15-17-16-14-4-2-1-3-11(14)9-10-19(16)18-15/h1-10H
InChIKeyWKELRLXNECITNF-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.46
Rot. Bonds2

About 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline

2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline (PubChem CID 23249560) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline
PubChem CID23249560
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline
SMILESO=[N+]([O-])c1ccc(-c2nc3c4ccccc4ccn3n2)cc1
InChIInChI=1S/C16H10N4O2/c21-20(22)13-7-5-12(6-8-13)15-17-16-14-4-2-1-3-11(14)9-10-19(16)18-15/h1-10H
InChIKeyWKELRLXNECITNF-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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Related Compounds

2-(4-Chlorophenyl)(1,2,4)triazolo(5,1-a)isoquinoline
CID 68866
2-Phenylimidazo[2,1-a]phthalazin-6-amine
CID 3765310
6-Methyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-a]phthalazine
CID 1266914
Imidazo(1,2-b)(1,2,4)triazine, 6-(4-nitrophenyl)-2,3-diphenyl-
CID 342017
1-(3-Nitrophenyl)[1,2,4]triazolo[4,3-a]quinoline
CID 575642
6-(3-Nitrophenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine
CID 1422604
7-(3,4-dimethylphenyl)-2-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 664733
3-(6-Quinolylmethyl)-6-(3-nitrophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406221
3-(3-Nitrophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 1266290
(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-naphthalen-2-yl-amine
CID 647663
Biphenyl-4-yl-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
CID 648862
Cyclohexylethyl[1-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]amine
CID 7205566

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline?
The IUPAC name of 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline (CID 23249560) is 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline is O=[N+]([O-])c1ccc(-c2nc3c4ccccc4ccn3n2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline?
The InChIKey is WKELRLXNECITNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c21-20(22)13-7-5-12(6-8-13)15-17-16-14-4-2-1-3-11(14)9-10-19(16)18-15/h1-10H.
What are the key properties of 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline?
2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline 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 2-(4-nitrophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline is sourced from PubChem (CID 23249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).