7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline

C15H9N5O2 — CID 1089057

IUPAC7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nc1nncn12
InChIInChI=1S/C15H9N5O2/c21-20(22)11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)17-15-18-16-9-19(13)15/h1-9H
InChIKeyIRDCSFVFDZHPOZ-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.85
Rot. Bonds2

About 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline

7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 1089057) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID1089057
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nc1nncn12
InChIInChI=1S/C15H9N5O2/c21-20(22)11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)17-15-18-16-9-19(13)15/h1-9H
InChIKeyIRDCSFVFDZHPOZ-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 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 1089057) is 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline is O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nc1nncn12.
What is the InChIKey of 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is IRDCSFVFDZHPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2/c21-20(22)11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)17-15-18-16-9-19(13)15/h1-9H.
What are the key properties of 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline?
7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline 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 7-nitro-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 1089057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).