4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H22N4OS — CID 112776790

IUPAC4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SC(C)c4ccccc4)nnc23)c1
InChIInChI=1S/C25H22N4OS/c1-16-13-14-17(2)22(15-16)28-23(30)20-11-7-8-12-21(20)29-24(28)26-27-25(29)31-18(3)19-9-5-4-6-10-19/h4-15,18H,1-3H3
InChIKeyIXYFCCWIOQMUET-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.50
Rot. Bonds4

About 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 112776790) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID112776790
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SC(C)c4ccccc4)nnc23)c1
InChIInChI=1S/C25H22N4OS/c1-16-13-14-17(2)22(15-16)28-23(30)20-11-7-8-12-21(20)29-24(28)26-27-25(29)31-18(3)19-9-5-4-6-10-19/h4-15,18H,1-3H3
InChIKeyIXYFCCWIOQMUET-UHFFFAOYSA-N
XLogP5.50
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
4-(2,5-dimethylphenyl)-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16577902
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578
4-(2,5-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091325
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512940
4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501111
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16512881
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
1-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38867739
N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
CID 55390549
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 112776790) is 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SC(C)c4ccccc4)nnc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IXYFCCWIOQMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-16-13-14-17(2)22(15-16)28-23(30)20-11-7-8-12-21(20)29-24(28)26-27-25(29)31-18(3)19-9-5-4-6-10-19/h4-15,18H,1-3H3.
What are the key properties of 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 426.55 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 112776790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).