1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H20N6O2S — CID 43075240

IUPAC1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nc(Cc5ccccc5)no4)nnc23)c1
InChIInChI=1S/C26H20N6O2S/c1-17-8-7-11-19(14-17)31-24(33)20-12-5-6-13-21(20)32-25(31)28-29-26(32)35-16-23-27-22(30-34-23)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3
InChIKeySWSHRZUCIDGDTK-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.61
Rot. Bonds6

About 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 43075240) has the molecular formula C26H20N6O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID43075240
Molecular FormulaC26H20N6O2S
Molecular Weight480.55 g/mol
Exact Mass480.14
IUPAC Name1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nc(Cc5ccccc5)no4)nnc23)c1
InChIInChI=1S/C26H20N6O2S/c1-17-8-7-11-19(14-17)31-24(33)20-12-5-6-13-21(20)32-25(31)28-29-26(32)35-16-23-27-22(30-34-23)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3
InChIKeySWSHRZUCIDGDTK-UHFFFAOYSA-N
XLogP4.61
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
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-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999
2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium
CID 2101844
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
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
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2121335
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2115494
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32827070

Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nc(Cc5ccccc5)no4)nnc23)c1.
What is the InChIKey of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SWSHRZUCIDGDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S/c1-17-8-7-11-19(14-17)31-24(33)20-12-5-6-13-21(20)32-25(31)28-29-26(32)35-16-23-27-22(30-34-23)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3.
What are the key properties of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 480.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 43075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).