3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole

C5H9N3O2S — CID 146511970

IUPAC3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole
SMILESCc1nc(C)n(S(C)(=O)=O)n1
InChIInChI=1S/C5H9N3O2S/c1-4-6-5(2)8(7-4)11(3,9)10/h1-3H3
InChIKeyUHWCCWXWAXCCAR-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.30
Rot. Bonds1

About 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole

3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole (PubChem CID 146511970) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole
PubChem CID146511970
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole
SMILESCc1nc(C)n(S(C)(=O)=O)n1
InChIInChI=1S/C5H9N3O2S/c1-4-6-5(2)8(7-4)11(3,9)10/h1-3H3
InChIKeyUHWCCWXWAXCCAR-UHFFFAOYSA-N
XLogP-0.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole (CID 146511970) is 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole is Cc1nc(C)n(S(C)(=O)=O)n1.
What is the InChIKey of 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole?
The InChIKey is UHWCCWXWAXCCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-4-6-5(2)8(7-4)11(3,9)10/h1-3H3.
What are the key properties of 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole?
3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole has a molecular weight of 175.21 g/mol, XLogP of -0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 146511970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).