6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one

C25H20BrN5O2 — CID 155557373

IUPAC6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one
SMILESCc1nc2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20BrN5O2/c1-17-27-24-12-11-22(13-23(24)25(32)31(17)21-5-3-2-4-6-21)33-16-20-15-30(29-28-20)14-18-7-9-19(26)10-8-18/h2-13,15H,14,16H2,1H3
InChIKeyWYKDPBBDWLSXBW-UHFFFAOYSA-N
MW502.37 g/mol
LogP4.68
Rot. Bonds6

About 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one

6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one (PubChem CID 155557373) has the molecular formula C25H20BrN5O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one
PubChem CID155557373
Molecular FormulaC25H20BrN5O2
Molecular Weight502.37 g/mol
Exact Mass501.08
IUPAC Name6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one
SMILESCc1nc2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20BrN5O2/c1-17-27-24-12-11-22(13-23(24)25(32)31(17)21-5-3-2-4-6-21)33-16-20-15-30(29-28-20)14-18-7-9-19(26)10-8-18/h2-13,15H,14,16H2,1H3
InChIKeyWYKDPBBDWLSXBW-UHFFFAOYSA-N
XLogP4.68
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one (CID 155557373) is 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one is Cc1nc2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one?
The InChIKey is WYKDPBBDWLSXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O2/c1-17-27-24-12-11-22(13-23(24)25(32)31(17)21-5-3-2-4-6-21)33-16-20-15-30(29-28-20)14-18-7-9-19(26)10-8-18/h2-13,15H,14,16H2,1H3.
What are the key properties of 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one?
6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one has a molecular weight of 502.37 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]-2-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 155557373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).