1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H24N6O2S — CID 55544710

IUPAC1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc(C(C)(C)C)no4)nnc23)c(C)c1
InChIInChI=1S/C24H24N6O2S/c1-14-10-11-17(15(2)12-14)29-20(31)16-8-6-7-9-18(16)30-22(29)26-27-23(30)33-13-19-25-21(28-32-19)24(3,4)5/h6-12H,13H2,1-5H3
InChIKeyUVJGEHSSCPSYRZ-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.62
Rot. Bonds4

About 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55544710) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55544710
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc(C(C)(C)C)no4)nnc23)c(C)c1
InChIInChI=1S/C24H24N6O2S/c1-14-10-11-17(15(2)12-14)29-20(31)16-8-6-7-9-18(16)30-22(29)26-27-23(30)33-13-19-25-21(28-32-19)24(3,4)5/h6-12H,13H2,1-5H3
InChIKeyUVJGEHSSCPSYRZ-UHFFFAOYSA-N
XLogP4.62
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308398
1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55578086
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42984519
4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38080156
4-(2-methoxy-5-methylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 134042716
4-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42983251
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 43075240
4-(2,6-dimethylphenyl)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55534536
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16624288
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55544710) is 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nc(C(C)(C)C)no4)nnc23)c(C)c1.
What is the InChIKey of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UVJGEHSSCPSYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-14-10-11-17(15(2)12-14)29-20(31)16-8-6-7-9-18(16)30-22(29)26-27-23(30)33-13-19-25-21(28-32-19)24(3,4)5/h6-12H,13H2,1-5H3.
What are the key properties of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 460.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55544710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).