methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate

C24H20N4O4S — CID 24501080

IUPACmethyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)o1
InChIInChI=1S/C24H20N4O4S/c1-14-7-6-10-18(15(14)2)27-21(29)17-8-4-5-9-19(17)28-23(27)25-26-24(28)33-13-16-11-12-20(32-16)22(30)31-3/h4-12H,13H2,1-3H3
InChIKeyLRJGKEJHSPWHQQ-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.32
Rot. Bonds5

About methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 24501080) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID24501080
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Namemethyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)o1
InChIInChI=1S/C24H20N4O4S/c1-14-7-6-10-18(15(14)2)27-21(29)17-8-4-5-9-19(17)28-23(27)25-26-24(28)33-13-16-11-12-20(32-16)22(30)31-3/h4-12H,13H2,1-3H3
InChIKeyLRJGKEJHSPWHQQ-UHFFFAOYSA-N
XLogP4.32
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36983442
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 43015609
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 24501173
4-(2,3-dimethylphenyl)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996373
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7207283
4-(2,3-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091336
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
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
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propylpropanamide
CID 46626791
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate (CID 24501080) is methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc3n(-c4cccc(C)c4C)c(=O)c4ccccc4n23)o1.
What is the InChIKey of methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is LRJGKEJHSPWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-14-7-6-10-18(15(14)2)27-21(29)17-8-4-5-9-19(17)28-23(27)25-26-24(28)33-13-16-11-12-20(32-16)22(30)31-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 24501080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).