3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

C24H19ClFN3O2S — CID 24521545

IUPAC3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESFc1cc2c(c(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)c1)OCOC2
InChIInChI=1S/C24H19ClFN3O2S/c25-19-6-8-21(9-7-19)29-22(10-16-4-2-1-3-5-16)27-28-24(29)32-14-18-12-20(26)11-17-13-30-15-31-23(17)18/h1-9,11-12H,10,13-15H2
InChIKeyIRTYIEVVGWCDQK-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.81
Rot. Bonds6

About 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 24521545) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID24521545
Molecular FormulaC24H19ClFN3O2S
Molecular Weight467.95 g/mol
Exact Mass467.09
IUPAC Name3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESFc1cc2c(c(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)c1)OCOC2
InChIInChI=1S/C24H19ClFN3O2S/c25-19-6-8-21(9-7-19)29-22(10-16-4-2-1-3-5-16)27-28-24(29)32-14-18-12-20(26)11-17-13-30-15-31-23(17)18/h1-9,11-12H,10,13-15H2
InChIKeyIRTYIEVVGWCDQK-UHFFFAOYSA-N
XLogP5.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole with MolForge

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Related Compounds

3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16513901
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 7413735
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 9381598
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (CID 24521545) is 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is Fc1cc2c(c(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)c1)OCOC2.
What is the InChIKey of 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IRTYIEVVGWCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c25-19-6-8-21(9-7-19)29-22(10-16-4-2-1-3-5-16)27-28-24(29)32-14-18-12-20(26)11-17-13-30-15-31-23(17)18/h1-9,11-12H,10,13-15H2.
What are the key properties of 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 467.95 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 24521545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).