1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H17FN4O3S — CID 16506840

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4ccc(F)cc4)nnc23)c1
InChIInChI=1S/C24H17FN4O3S/c1-32-18-6-4-5-17(13-18)28-22(31)19-7-2-3-8-20(19)29-23(28)26-27-24(29)33-14-21(30)15-9-11-16(25)12-10-15/h2-13H,14H2,1H3
InChIKeyYUIFEIVFJZAPCL-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.16
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16506840) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16506840
Molecular FormulaC24H17FN4O3S
Molecular Weight460.49 g/mol
Exact Mass460.10
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4ccc(F)cc4)nnc23)c1
InChIInChI=1S/C24H17FN4O3S/c1-32-18-6-4-5-17(13-18)28-22(31)19-7-2-3-8-20(19)29-23(28)26-27-24(29)33-14-21(30)15-9-11-16(25)12-10-15/h2-13H,14H2,1H3
InChIKeyYUIFEIVFJZAPCL-UHFFFAOYSA-N
XLogP4.16
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506756
4-(3-methoxyphenyl)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47003758
1-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506787
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506849
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
1-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828401
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
CID 18774748
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55308391
4-(3-methoxyphenyl)-1-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506825
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 41123337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16506840) is 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)c4ccc(F)cc4)nnc23)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YUIFEIVFJZAPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c1-32-18-6-4-5-17(13-18)28-22(31)19-7-2-3-8-20(19)29-23(28)26-27-24(29)33-14-21(30)15-9-11-16(25)12-10-15/h2-13H,14H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 460.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16506840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).