4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H21FN4OS — CID 24501111

IUPAC4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SC(C)c4ccc(F)cc4)nnc23)c1C
InChIInChI=1S/C25H21FN4OS/c1-15-7-6-10-21(16(15)2)29-23(31)20-8-4-5-9-22(20)30-24(29)27-28-25(30)32-17(3)18-11-13-19(26)14-12-18/h4-14,17H,1-3H3
InChIKeyPWXIFFPOVVMBNA-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.64
Rot. Bonds4

About 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24501111) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24501111
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC Name4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SC(C)c4ccc(F)cc4)nnc23)c1C
InChIInChI=1S/C25H21FN4OS/c1-15-7-6-10-21(16(15)2)29-23(31)20-8-4-5-9-22(20)30-24(29)27-28-25(30)32-17(3)18-11-13-19(26)14-12-18/h4-14,17H,1-3H3
InChIKeyPWXIFFPOVVMBNA-UHFFFAOYSA-N
XLogP5.64
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propylpropanamide
CID 46626791
4-(2,3-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091336
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501100
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 24501090
1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 43015609
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42885377
4-(2,3-dimethylphenyl)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996373
4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36983442
1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31197610
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 24501173

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24501111) is 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(-n2c(=O)c3ccccc3n3c(SC(C)c4ccc(F)cc4)nnc23)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PWXIFFPOVVMBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4OS/c1-15-7-6-10-21(16(15)2)29-23(31)20-8-4-5-9-22(20)30-24(29)27-28-25(30)32-17(3)18-11-13-19(26)14-12-18/h4-14,17H,1-3H3.
What are the key properties of 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 444.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24501111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).