1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H19ClN4OS — CID 46298530

IUPAC1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(SCc4cccc(Cl)c4)nnc23)cc1
InChIInChI=1S/C24H19ClN4OS/c1-16-9-11-17(12-10-16)14-28-22(30)20-7-2-3-8-21(20)29-23(28)26-27-24(29)31-15-18-5-4-6-19(25)13-18/h2-13H,14-15H2,1H3
InChIKeyPGYHSADZSVZMEN-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.35
Rot. Bonds5

About 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46298530) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46298530
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(SCc4cccc(Cl)c4)nnc23)cc1
InChIInChI=1S/C24H19ClN4OS/c1-16-9-11-17(12-10-16)14-28-22(30)20-7-2-3-8-21(20)29-23(28)26-27-24(29)31-15-18-5-4-6-19(25)13-18/h2-13H,14-15H2,1H3
InChIKeyPGYHSADZSVZMEN-UHFFFAOYSA-N
XLogP5.35
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298502
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515934
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4682357
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2409348
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46298530) is 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCc4cccc(Cl)c4)nnc23)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PGYHSADZSVZMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-16-9-11-17(12-10-16)14-28-22(30)20-7-2-3-8-21(20)29-23(28)26-27-24(29)31-15-18-5-4-6-19(25)13-18/h2-13H,14-15H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 446.96 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46298530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).