5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole

C10H11N3O2S2 — CID 70105758

IUPAC5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSc1n[nH]c(CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C10H11N3O2S2/c1-16-10-11-9(12-13-10)7-17(14,15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13)
InChIKeyIIBURQDNKDLCNU-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.50
Rot. Bonds4

About 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole

5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole (PubChem CID 70105758) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole
PubChem CID70105758
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSc1n[nH]c(CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C10H11N3O2S2/c1-16-10-11-9(12-13-10)7-17(14,15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13)
InChIKeyIIBURQDNKDLCNU-UHFFFAOYSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole (CID 70105758) is 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole is CSc1n[nH]c(CS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The InChIKey is IIBURQDNKDLCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-16-10-11-9(12-13-10)7-17(14,15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13).
What are the key properties of 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole?
5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole has a molecular weight of 269.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-3-methylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 70105758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).