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

C25H26N6O2S — CID 55578086

IUPAC1-[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
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)c4nc(C(C)(C)C)no4)nnc23)c(C)c1
InChIInChI=1S/C25H26N6O2S/c1-14-11-12-18(15(2)13-14)30-21(32)17-9-7-8-10-19(17)31-23(30)27-28-24(31)34-16(3)20-26-22(29-33-20)25(4,5)6/h7-13,16H,1-6H3
InChIKeyMKAISTVDMFNSSA-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.18
Rot. Bonds4

About 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

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 (PubChem CID 55578086) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID55578086
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[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
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)c4nc(C(C)(C)C)no4)nnc23)c(C)c1
InChIInChI=1S/C25H26N6O2S/c1-14-11-12-18(15(2)13-14)30-21(32)17-9-7-8-10-19(17)31-23(30)27-28-24(31)34-16(3)20-26-22(29-33-20)25(4,5)6/h7-13,16H,1-6H3
InChIKeyMKAISTVDMFNSSA-UHFFFAOYSA-N
XLogP5.18
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42885377
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55504613
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42984170
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
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
1-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55579067
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
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)c4nc(C(C)(C)C)no4)nnc23)c(C)c1.
What is the InChIKey of 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?
The InChIKey is MKAISTVDMFNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-14-11-12-18(15(2)13-14)30-21(32)17-9-7-8-10-19(17)31-23(30)27-28-24(31)34-16(3)20-26-22(29-33-20)25(4,5)6/h7-13,16H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 474.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55578086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).