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

C26H24N4O2S2 — CID 71694894

IUPAC1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
SMILESCc1ccc(C)c(CSc2nnc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2C)c1
InChIInChI=1S/C26H24N4O2S2/c1-18-13-14-19(2)20(15-18)17-33-26-28-27-25(29(26)3)23-16-30(24-12-8-7-11-22(23)24)34(31,32)21-9-5-4-6-10-21/h4-16H,17H2,1-3H3
InChIKeyRCASEDBIZFCEKT-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.58
Rot. Bonds6

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

1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole (PubChem CID 71694894) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
PubChem CID71694894
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC Name1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
SMILESCc1ccc(C)c(CSc2nnc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2C)c1
InChIInChI=1S/C26H24N4O2S2/c1-18-13-14-19(2)20(15-18)17-33-26-28-27-25(29(26)3)23-16-30(24-12-8-7-11-22(23)24)34(31,32)21-9-5-4-6-10-21/h4-16H,17H2,1-3H3
InChIKeyRCASEDBIZFCEKT-UHFFFAOYSA-N
XLogP5.58
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
CID 71694918
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
N-(2,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380970
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 71694975
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole
CID 71694947
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 71695075
1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole
CID 98371160
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole (CID 71694894) is 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole is Cc1ccc(C)c(CSc2nnc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2C)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The InChIKey is RCASEDBIZFCEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c1-18-13-14-19(2)20(15-18)17-33-26-28-27-25(29(26)3)23-16-30(24-12-8-7-11-22(23)24)34(31,32)21-9-5-4-6-10-21/h4-16H,17H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
1-(benzenesulfonyl)-3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole has a molecular weight of 488.64 g/mol, XLogP of 5.58, 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-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 71694894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).