4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H16ClFN4OS — CID 16515934

IUPAC4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1Cc1ccccc1
InChIInChI=1S/C23H16ClFN4OS/c24-19-12-17(25)11-10-16(19)14-31-23-27-26-22-28(13-15-6-2-1-3-7-15)21(30)18-8-4-5-9-20(18)29(22)23/h1-12H,13-14H2
InChIKeyPPXAILTZWWKNTB-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.18
Rot. Bonds5

About 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16515934) has the molecular formula C23H16ClFN4OS and a molecular weight of 450.93 g/mol. Its IUPAC name is 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16515934
Molecular FormulaC23H16ClFN4OS
Molecular Weight450.93 g/mol
Exact Mass450.07
IUPAC Name4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1Cc1ccccc1
InChIInChI=1S/C23H16ClFN4OS/c24-19-12-17(25)11-10-16(19)14-31-23-27-26-22-28(13-15-6-2-1-3-7-15)21(30)18-8-4-5-9-20(18)29(22)23/h1-12H,13-14H2
InChIKeyPPXAILTZWWKNTB-UHFFFAOYSA-N
XLogP5.18
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508348
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42243499
1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298541
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
12-[(2-chlorophenyl)methylsulfanyl]-8-[(4-fluorophenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770750
4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516033

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16515934) is 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PPXAILTZWWKNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4OS/c24-19-12-17(25)11-10-16(19)14-31-23-27-26-22-28(13-15-6-2-1-3-7-15)21(30)18-8-4-5-9-20(18)29(22)23/h1-12H,13-14H2.
What are the key properties of 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 450.93 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16515934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).