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

C19H15F3N4OS — CID 25349578

IUPAC4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(F)(F)F)nnc23)c1
InChIInChI=1S/C19H15F3N4OS/c1-11-7-8-12(2)15(9-11)25-16(27)13-5-3-4-6-14(13)26-17(25)23-24-18(26)28-10-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyUDARQZIOXCABON-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.30
Rot. Bonds3

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

4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 25349578) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID25349578
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(F)(F)F)nnc23)c1
InChIInChI=1S/C19H15F3N4OS/c1-11-7-8-12(2)15(9-11)25-16(27)13-5-3-4-6-14(13)26-17(25)23-24-18(26)28-10-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyUDARQZIOXCABON-UHFFFAOYSA-N
XLogP4.30
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
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-(2-methylphenyl)acetamide
CID 16512966
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
1-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38867739
1-ethylsulfanyl-4-(2-methoxy-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804883
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16512978
(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 41123337
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512976
4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512878
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512892

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 25349578) is 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(F)(F)F)nnc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UDARQZIOXCABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-11-7-8-12(2)15(9-11)25-16(27)13-5-3-4-6-14(13)26-17(25)23-24-18(26)28-10-19(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.42 g/mol, XLogP of 4.30, 3 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-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 25349578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).