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

C26H20N6O2S — CID 38080156

IUPAC4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-c2noc(CSc3nnc4n(-c5ccccc5C)c(=O)c5ccccc5n34)n2)c1
InChIInChI=1S/C26H20N6O2S/c1-16-8-7-10-18(14-16)23-27-22(34-30-23)15-35-26-29-28-25-31(20-12-5-3-9-17(20)2)24(33)19-11-4-6-13-21(19)32(25)26/h3-14H,15H2,1-2H3
InChIKeyMWBKKUIWDUEJQP-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.99
Rot. Bonds5

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

4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 38080156) has the molecular formula C26H20N6O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID38080156
Molecular FormulaC26H20N6O2S
Molecular Weight480.55 g/mol
Exact Mass480.14
IUPAC Name4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-c2noc(CSc3nnc4n(-c5ccccc5C)c(=O)c5ccccc5n34)n2)c1
InChIInChI=1S/C26H20N6O2S/c1-16-8-7-10-18(14-16)23-27-22(34-30-23)15-35-26-29-28-25-31(20-12-5-3-9-17(20)2)24(33)19-11-4-6-13-21(19)32(25)26/h3-14H,15H2,1-2H3
InChIKeyMWBKKUIWDUEJQP-UHFFFAOYSA-N
XLogP4.99
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
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-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
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-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308398
1-[(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
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-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17466875
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(-c2noc(CSc3nnc4n(-c5ccccc5C)c(=O)c5ccccc5n34)n2)c1.
What is the InChIKey of 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MWBKKUIWDUEJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S/c1-16-8-7-10-18(14-16)23-27-22(34-30-23)15-35-26-29-28-25-31(20-12-5-3-9-17(20)2)24(33)19-11-4-6-13-21(19)32(25)26/h3-14H,15H2,1-2H3.
What are the key properties of 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 480.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 38080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).