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

C23H16ClN5O — CID 71912955

IUPAC6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCc1ccc(-c2nn3c(Nc4ccc(Cl)cc4)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C23H16ClN5O/c1-14-6-8-15(9-7-14)20-22(30)27-21-18-4-2-3-5-19(18)26-23(29(21)28-20)25-17-12-10-16(24)11-13-17/h2-13H,1H3,(H,25,26)
InChIKeyXAWANGVVPGSTEM-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.01
Rot. Bonds3

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

6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 71912955) has the molecular formula C23H16ClN5O and a molecular weight of 413.87 g/mol. Its IUPAC name is 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID71912955
Molecular FormulaC23H16ClN5O
Molecular Weight413.87 g/mol
Exact Mass413.10
IUPAC Name6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCc1ccc(-c2nn3c(Nc4ccc(Cl)cc4)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C23H16ClN5O/c1-14-6-8-15(9-7-14)20-22(30)27-21-18-4-2-3-5-19(18)26-23(29(21)28-20)25-17-12-10-16(24)11-13-17/h2-13H,1H3,(H,25,26)
InChIKeyXAWANGVVPGSTEM-UHFFFAOYSA-N
XLogP5.01
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.01
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-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 71912955) is 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one is Cc1ccc(-c2nn3c(Nc4ccc(Cl)cc4)nc4ccccc4c3nc2=O)cc1.
What is the InChIKey of 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is XAWANGVVPGSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O/c1-14-6-8-15(9-7-14)20-22(30)27-21-18-4-2-3-5-19(18)26-23(29(21)28-20)25-17-12-10-16(24)11-13-17/h2-13H,1H3,(H,25,26).
What are the key properties of 6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one?
6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 413.87 g/mol, XLogP of 5.01, 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-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 71912955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).