4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C27H24N4O3S — CID 24501100

IUPAC4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(C(=O)C(C)Sc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C27H24N4O3S/c1-16-8-7-11-22(17(16)2)30-25(33)21-9-5-6-10-23(21)31-26(30)28-29-27(31)35-18(3)24(32)19-12-14-20(34-4)15-13-19/h5-15,18H,1-4H3
InChIKeyQKPMOUVDUFKOFY-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.02
Rot. Bonds6

About 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24501100) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24501100
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(C(=O)C(C)Sc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C27H24N4O3S/c1-16-8-7-11-22(17(16)2)30-25(33)21-9-5-6-10-23(21)31-26(30)28-29-27(31)35-18(3)24(32)19-12-14-20(34-4)15-13-19/h5-15,18H,1-4H3
InChIKeyQKPMOUVDUFKOFY-UHFFFAOYSA-N
XLogP5.02
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[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

2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 24501090
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propylpropanamide
CID 46626791
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-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501111
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
4-(2,3-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091336
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612
(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25354734
(2R)-1-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263029
methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate
CID 24501080

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24501100) is 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(C(=O)C(C)Sc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QKPMOUVDUFKOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-16-8-7-11-22(17(16)2)30-25(33)21-9-5-6-10-23(21)31-26(30)28-29-27(31)35-18(3)24(32)19-12-14-20(34-4)15-13-19/h5-15,18H,1-4H3.
What are the key properties of 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 484.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-1-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24501100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).