2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C18H12Cl2N4OS — CID 31801680

IUPAC2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESClc1ccc(-c2nc(CSc3nncn3-c3cccc(Cl)c3)co2)cc1
InChIInChI=1S/C18H12Cl2N4OS/c19-13-6-4-12(5-7-13)17-22-15(9-25-17)10-26-18-23-21-11-24(18)16-3-1-2-14(20)8-16/h1-9,11H,10H2
InChIKeyPVJMBPQDOFSIRG-UHFFFAOYSA-N
MW403.29 g/mol
LogP5.52
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 31801680) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID31801680
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESClc1ccc(-c2nc(CSc3nncn3-c3cccc(Cl)c3)co2)cc1
InChIInChI=1S/C18H12Cl2N4OS/c19-13-6-4-12(5-7-13)17-22-15(9-25-17)10-26-18-23-21-11-24(18)16-3-1-2-14(20)8-16/h1-9,11H,10H2
InChIKeyPVJMBPQDOFSIRG-UHFFFAOYSA-N
XLogP5.52
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole with MolForge

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Related Compounds

2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 33276621
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 32787581
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24667355
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-(4-chlorophenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-oxazole
CID 39599651
4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole
CID 31825741
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879424
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 31801680) is 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Clc1ccc(-c2nc(CSc3nncn3-c3cccc(Cl)c3)co2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is PVJMBPQDOFSIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c19-13-6-4-12(5-7-13)17-22-15(9-25-17)10-26-18-23-21-11-24(18)16-3-1-2-14(20)8-16/h1-9,11H,10H2.
What are the key properties of 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 403.29 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 31801680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).