5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole

C20H17N3O3S2 — CID 1287952

IUPAC5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2SCc2ccccc2)cc1
InChIInChI=1S/C20H17N3O3S2/c1-15-9-11-17(12-10-15)28(24,25)23-20(27-14-16-6-3-2-4-7-16)21-19(22-23)18-8-5-13-26-18/h2-13H,14H2,1H3
InChIKeyVHHXISOGUDXKOB-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.38
Rot. Bonds6

About 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole

5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 1287952) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
PubChem CID1287952
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2SCc2ccccc2)cc1
InChIInChI=1S/C20H17N3O3S2/c1-15-9-11-17(12-10-15)28(24,25)23-20(27-14-16-6-3-2-4-7-16)21-19(22-23)18-8-5-13-26-18/h2-13H,14H2,1H3
InChIKeyVHHXISOGUDXKOB-UHFFFAOYSA-N
XLogP4.38
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
3-(furan-2-yl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 938394
1-(ethylsulfonyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970919
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
3-(furan-2-yl)-6-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3647829
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3629419
3-(furan-2-yl)-1-methanesulfonyl-5-(methylsulfanyl)-1H-1,2,4-triazole
CID 828750

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole (CID 1287952) is 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2SCc2ccccc2)cc1.
What is the InChIKey of 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is VHHXISOGUDXKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-15-9-11-17(12-10-15)28(24,25)23-20(27-14-16-6-3-2-4-7-16)21-19(22-23)18-8-5-13-26-18/h2-13H,14H2,1H3.
What are the key properties of 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole has a molecular weight of 411.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 1287952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).