1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole

C24H18ClFN4O2S2 — CID 71694918

IUPAC1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
SMILESCn1c(SCc2c(F)cccc2Cl)nnc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H18ClFN4O2S2/c1-29-23(27-28-24(29)33-15-19-20(25)11-7-12-21(19)26)18-14-30(22-13-6-5-10-17(18)22)34(31,32)16-8-3-2-4-9-16/h2-14H,15H2,1H3
InChIKeyAASIJOHCOUGUKW-UHFFFAOYSA-N
MW513.02 g/mol
LogP5.76
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole

1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole (PubChem CID 71694918) has the molecular formula C24H18ClFN4O2S2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
PubChem CID71694918
Molecular FormulaC24H18ClFN4O2S2
Molecular Weight513.02 g/mol
Exact Mass512.05
IUPAC Name1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
SMILESCn1c(SCc2c(F)cccc2Cl)nnc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H18ClFN4O2S2/c1-29-23(27-28-24(29)33-15-19-20(25)11-7-12-21(19)26)18-14-30(22-13-6-5-10-17(18)22)34(31,32)16-8-3-2-4-9-16/h2-14H,15H2,1H3
InChIKeyAASIJOHCOUGUKW-UHFFFAOYSA-N
XLogP5.76
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.02
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
CID 71694894
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 23406302
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 71694975
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
CID 7364280
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole (CID 71694918) is 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole is Cn1c(SCc2c(F)cccc2Cl)nnc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The InChIKey is AASIJOHCOUGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O2S2/c1-29-23(27-28-24(29)33-15-19-20(25)11-7-12-21(19)26)18-14-30(22-13-6-5-10-17(18)22)34(31,32)16-8-3-2-4-9-16/h2-14H,15H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole has a molecular weight of 513.02 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 71694918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).