6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one

C22H13ClFN5O — CID 71913008

IUPAC6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1ccc(F)cc1
InChIInChI=1S/C22H13ClFN5O/c23-14-7-11-16(12-8-14)25-22-26-18-4-2-1-3-17(18)20-27-21(30)19(28-29(20)22)13-5-9-15(24)10-6-13/h1-12H,(H,25,26)
InChIKeyHUOSQQHKRBOTCF-UHFFFAOYSA-N
MW417.83 g/mol
LogP4.84
Rot. Bonds3

About 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one

6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 71913008) has the molecular formula C22H13ClFN5O and a molecular weight of 417.83 g/mol. Its IUPAC name is 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID71913008
Molecular FormulaC22H13ClFN5O
Molecular Weight417.83 g/mol
Exact Mass417.08
IUPAC Name6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1ccc(F)cc1
InChIInChI=1S/C22H13ClFN5O/c23-14-7-11-16(12-8-14)25-22-26-18-4-2-1-3-17(18)20-27-21(30)19(28-29(20)22)13-5-9-15(24)10-6-13/h1-12H,(H,25,26)
InChIKeyHUOSQQHKRBOTCF-UHFFFAOYSA-N
XLogP4.84
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 71913008) is 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one is O=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1ccc(F)cc1.
What is the InChIKey of 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is HUOSQQHKRBOTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5O/c23-14-7-11-16(12-8-14)25-22-26-18-4-2-1-3-17(18)20-27-21(30)19(28-29(20)22)13-5-9-15(24)10-6-13/h1-12H,(H,25,26).
What are the key properties of 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 417.83 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloroanilino)-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 71913008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).