4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H23N5O4S — CID 16506813

IUPAC4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)N4CCOCC4)nnc23)c1
InChIInChI=1S/C23H23N5O4S/c1-15(20(29)26-10-12-32-13-11-26)33-23-25-24-22-27(16-6-5-7-17(14-16)31-2)21(30)18-8-3-4-9-19(18)28(22)23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyFKJJLEXXMCLBTJ-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.38
Rot. Bonds5

About 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16506813) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16506813
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)N4CCOCC4)nnc23)c1
InChIInChI=1S/C23H23N5O4S/c1-15(20(29)26-10-12-32-13-11-26)33-23-25-24-22-27(16-6-5-7-17(14-16)31-2)21(30)18-8-3-4-9-19(18)28(22)23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyFKJJLEXXMCLBTJ-UHFFFAOYSA-N
XLogP2.38
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25332181
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
1-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506756
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
(2S)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 40973836
1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506840
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 24501090
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
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
1-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506787

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16506813) is 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)N4CCOCC4)nnc23)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FKJJLEXXMCLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-15(20(29)26-10-12-32-13-11-26)33-23-25-24-22-27(16-6-5-7-17(14-16)31-2)21(30)18-8-3-4-9-19(18)28(22)23/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 465.54 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16506813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).