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

C22H14ClN5O — CID 71912918

IUPAC6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1ccccc1
InChIInChI=1S/C22H14ClN5O/c23-15-10-12-16(13-11-15)24-22-25-18-9-5-4-8-17(18)20-26-21(29)19(27-28(20)22)14-6-2-1-3-7-14/h1-13H,(H,24,25)
InChIKeyBTKFIBRLFKJHMR-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.70
Rot. Bonds3

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

6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 71912918) has the molecular formula C22H14ClN5O and a molecular weight of 399.84 g/mol. Its IUPAC name is 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID71912918
Molecular FormulaC22H14ClN5O
Molecular Weight399.84 g/mol
Exact Mass399.09
IUPAC Name6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1ccccc1
InChIInChI=1S/C22H14ClN5O/c23-15-10-12-16(13-11-15)24-22-25-18-9-5-4-8-17(18)20-26-21(29)19(27-28(20)22)14-6-2-1-3-7-14/h1-13H,(H,24,25)
InChIKeyBTKFIBRLFKJHMR-UHFFFAOYSA-N
XLogP4.70
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.70
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-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 71912918) is 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one is O=c1nc2c3ccccc3nc(Nc3ccc(Cl)cc3)n2nc1-c1ccccc1.
What is the InChIKey of 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is BTKFIBRLFKJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O/c23-15-10-12-16(13-11-15)24-22-25-18-9-5-4-8-17(18)20-26-21(29)19(27-28(20)22)14-6-2-1-3-7-14/h1-13H,(H,24,25).
What are the key properties of 6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
6-(4-chloroanilino)-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 399.84 g/mol, XLogP of 4.70, 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-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 71912918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).