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

C23H23N5O3S — CID 2395854

IUPAC4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCOCC4)nnc23)cc1
InChIInChI=1S/C23H23N5O3S/c1-2-16-7-9-17(10-8-16)27-21(30)18-5-3-4-6-19(18)28-22(27)24-25-23(28)32-15-20(29)26-11-13-31-14-12-26/h3-10H,2,11-15H2,1H3
InChIKeyIVTWAICKQQNBAP-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.55
Rot. Bonds5

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

4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2395854) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2395854
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCOCC4)nnc23)cc1
InChIInChI=1S/C23H23N5O3S/c1-2-16-7-9-17(10-8-16)27-21(30)18-5-3-4-6-19(18)28-22(27)24-25-23(28)32-15-20(29)26-11-13-31-14-12-26/h3-10H,2,11-15H2,1H3
InChIKeyIVTWAICKQQNBAP-UHFFFAOYSA-N
XLogP2.55
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2648044
N-(2-cyanophenyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3323703
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775697
1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4030181
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058959
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24576397
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
CID 18774748
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2395854) is 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCOCC4)nnc23)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IVTWAICKQQNBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-2-16-7-9-17(10-8-16)27-21(30)18-5-3-4-6-19(18)28-22(27)24-25-23(28)32-15-20(29)26-11-13-31-14-12-26/h3-10H,2,11-15H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 449.54 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2395854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).