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

C21H18Cl2N4OS — CID 43015609

IUPAC1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC4CC4(Cl)Cl)nnc23)c1C
InChIInChI=1S/C21H18Cl2N4OS/c1-12-6-5-9-16(13(12)2)26-18(28)15-7-3-4-8-17(15)27-19(26)24-25-20(27)29-11-14-10-21(14,22)23/h3-9,14H,10-11H2,1-2H3
InChIKeyJGGISHJDESLBFM-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.94
Rot. Bonds4

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

1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 43015609) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID43015609
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC Name1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC4CC4(Cl)Cl)nnc23)c1C
InChIInChI=1S/C21H18Cl2N4OS/c1-12-6-5-9-16(13(12)2)26-18(28)15-7-3-4-8-17(15)27-19(26)24-25-20(27)29-11-14-10-21(14,22)23/h3-9,14H,10-11H2,1-2H3
InChIKeyJGGISHJDESLBFM-UHFFFAOYSA-N
XLogP4.94
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091336
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
methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate
CID 24501080
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-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996373
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propylpropanamide
CID 46626791
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
CID 55390549

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 43015609) is 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC4CC4(Cl)Cl)nnc23)c1C.
What is the InChIKey of 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JGGISHJDESLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-12-6-5-9-16(13(12)2)26-18(28)15-7-3-4-8-17(15)27-19(26)24-25-20(27)29-11-14-10-21(14,22)23/h3-9,14H,10-11H2,1-2H3.
What are the key properties of 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 445.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2,3-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 43015609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).