8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline

C25H18Cl2N4OS — CID 2142943

IUPAC8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline
SMILESClc1ccc(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C25H18Cl2N4OS/c26-20-12-11-17(14-21(20)27)16-33-25-30-29-23(31(25)19-8-2-1-3-9-19)15-32-22-10-4-6-18-7-5-13-28-24(18)22/h1-14H,15-16H2
InChIKeyWYFLIYOFCJHJMA-UHFFFAOYSA-N
MW493.42 g/mol
LogP6.99
Rot. Bonds7

About 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline

8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline (PubChem CID 2142943) has the molecular formula C25H18Cl2N4OS and a molecular weight of 493.42 g/mol. Its IUPAC name is 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline.

Molecular Properties

Compound Name8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline
PubChem CID2142943
Molecular FormulaC25H18Cl2N4OS
Molecular Weight493.42 g/mol
Exact Mass492.06
IUPAC Name8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline
SMILESClc1ccc(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C25H18Cl2N4OS/c26-20-12-11-17(14-21(20)27)16-33-25-30-29-23(31(25)19-8-2-1-3-9-19)15-32-22-10-4-6-18-7-5-13-28-24(18)22/h1-14H,15-16H2
InChIKeyWYFLIYOFCJHJMA-UHFFFAOYSA-N
XLogP6.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline with MolForge

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Related Compounds

3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153
4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16589267
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
CID 4519451
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
3-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dichlorophenyl)-5-(methoxymethyl)-1,2,4-triazole
CID 42802021
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline?
The IUPAC name of 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline (CID 2142943) is 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline.
What is the SMILES notation for 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline?
The canonical SMILES for 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline is Clc1ccc(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1Cl.
What is the InChIKey of 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline?
The InChIKey is WYFLIYOFCJHJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4OS/c26-20-12-11-17(14-21(20)27)16-33-25-30-29-23(31(25)19-8-2-1-3-9-19)15-32-22-10-4-6-18-7-5-13-28-24(18)22/h1-14H,15-16H2.
What are the key properties of 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline?
8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline has a molecular weight of 493.42 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline is sourced from PubChem (CID 2142943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).