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

C15H9N5O2 — CID 139200776

IUPAC3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESO=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3cnn12
InChIInChI=1S/C15H9N5O2/c21-20(22)13-8-4-3-7-12(13)15-18-17-14-11-6-2-1-5-10(11)9-16-19(14)15/h1-9H
InChIKeyVOZAURHJBLPVKI-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.85
Rot. Bonds2

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

3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 139200776) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID139200776
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESO=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3cnn12
InChIInChI=1S/C15H9N5O2/c21-20(22)13-8-4-3-7-12(13)15-18-17-14-11-6-2-1-5-10(11)9-16-19(14)15/h1-9H
InChIKeyVOZAURHJBLPVKI-UHFFFAOYSA-N
XLogP2.85
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 139200776) is 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine is O=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3cnn12.
What is the InChIKey of 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is VOZAURHJBLPVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2/c21-20(22)13-8-4-3-7-12(13)15-18-17-14-11-6-2-1-5-10(11)9-16-19(14)15/h1-9H.
What are the key properties of 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 291.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 139200776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).