5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole

C6H11N3O2S — CID 142566389

IUPAC5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole
SMILESCc1nc(CCS(C)(=O)=O)n[nH]1
InChIInChI=1S/C6H11N3O2S/c1-5-7-6(9-8-5)3-4-12(2,10)11/h3-4H2,1-2H3,(H,7,8,9)
InChIKeyUQILOWRCWGGPDH-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.30
Rot. Bonds3

About 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole

5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole (PubChem CID 142566389) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole
PubChem CID142566389
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole
SMILESCc1nc(CCS(C)(=O)=O)n[nH]1
InChIInChI=1S/C6H11N3O2S/c1-5-7-6(9-8-5)3-4-12(2,10)11/h3-4H2,1-2H3,(H,7,8,9)
InChIKeyUQILOWRCWGGPDH-UHFFFAOYSA-N
XLogP-0.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole (CID 142566389) is 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole is Cc1nc(CCS(C)(=O)=O)n[nH]1.
What is the InChIKey of 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole?
The InChIKey is UQILOWRCWGGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-5-7-6(9-8-5)3-4-12(2,10)11/h3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole?
5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole has a molecular weight of 189.24 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylsulfonylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 142566389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).