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

C28H26N4O4S — CID 25354734

IUPAC1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc3n(Cc4ccccc4OC)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C28H26N4O4S/c1-4-36-21-15-13-19(14-16-21)25(33)18(2)37-28-30-29-27-31(17-20-9-5-8-12-24(20)35-3)26(34)22-10-6-7-11-23(22)32(27)28/h5-16,18H,4,17H2,1-3H3/t18-/m1/s1
InChIKeyXBUZTKASUSYFRS-GOSISDBHSA-N
MW514.61 g/mol
LogP4.86
Rot. Bonds9

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

1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 25354734) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID25354734
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nnc3n(Cc4ccccc4OC)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C28H26N4O4S/c1-4-36-21-15-13-19(14-16-21)25(33)18(2)37-28-30-29-27-31(17-20-9-5-8-12-24(20)35-3)26(34)22-10-6-7-11-23(22)32(27)28/h5-16,18H,4,17H2,1-3H3/t18-/m1/s1
InChIKeyXBUZTKASUSYFRS-GOSISDBHSA-N
XLogP4.86
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[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

4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
N-(cyclopropylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 46658597
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4041603
1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7981473
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560393
1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7225066
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560475
4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591729
N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 55441442
N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2591690
4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112786174
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOc1ccc(C(=O)[C@@H](C)Sc2nnc3n(Cc4ccccc4OC)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is XBUZTKASUSYFRS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-4-36-21-15-13-19(14-16-21)25(33)18(2)37-28-30-29-27-31(17-20-9-5-8-12-24(20)35-3)26(34)22-10-6-7-11-23(22)32(27)28/h5-16,18H,4,17H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 514.61 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 25354734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).