3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole

C6H11N3O2S — CID 66972940

IUPAC3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole
SMILESCc1nnc(CS(C)(=O)=O)n1C
InChIInChI=1S/C6H11N3O2S/c1-5-7-8-6(9(5)2)4-12(3,10)11/h4H2,1-3H3
InChIKeyGNTRDZZXFBOFMN-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.33
Rot. Bonds2

About 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole

3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole (PubChem CID 66972940) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole
PubChem CID66972940
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole
SMILESCc1nnc(CS(C)(=O)=O)n1C
InChIInChI=1S/C6H11N3O2S/c1-5-7-8-6(9(5)2)4-12(3,10)11/h4H2,1-3H3
InChIKeyGNTRDZZXFBOFMN-UHFFFAOYSA-N
XLogP-0.33
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole (CID 66972940) is 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole is Cc1nnc(CS(C)(=O)=O)n1C.
What is the InChIKey of 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole?
The InChIKey is GNTRDZZXFBOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-5-7-8-6(9(5)2)4-12(3,10)11/h4H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole?
3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole has a molecular weight of 189.24 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(methylsulfonylmethyl)-1,2,4-triazole is sourced from PubChem (CID 66972940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).