4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

C18H17Cl2N3O2S2 — CID 55329437

IUPAC4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C18H17Cl2N3O2S2/c1-27(24,25)10-9-26-18-22-21-17(15-8-7-14(19)11-16(15)20)23(18)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyPRVZGJDFZRCFNX-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.44
Rot. Bonds7

About 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole (PubChem CID 55329437) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
PubChem CID55329437
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC Name4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C18H17Cl2N3O2S2/c1-27(24,25)10-9-26-18-22-21-17(15-8-7-14(19)11-16(15)20)23(18)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyPRVZGJDFZRCFNX-UHFFFAOYSA-N
XLogP4.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 55839719
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
1-benzyl-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47124187
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
(2S)-2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1313906
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole (CID 55329437) is 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole is CS(=O)(=O)CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The InChIKey is PRVZGJDFZRCFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c1-27(24,25)10-9-26-18-22-21-17(15-8-7-14(19)11-16(15)20)23(18)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole has a molecular weight of 442.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 55329437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).