4-(methylsulfonylmethyl)-1-prop-2-enyltriazole

C7H11N3O2S — CID 82204813

IUPAC4-(methylsulfonylmethyl)-1-prop-2-enyltriazole
SMILESC=CCn1cc(CS(C)(=O)=O)nn1
InChIInChI=1S/C7H11N3O2S/c1-3-4-10-5-7(8-9-10)6-13(2,11)12/h3,5H,1,4,6H2,2H3
InChIKeyLUBZLJLMOKENPO-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.01
Rot. Bonds4

About 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole

4-(methylsulfonylmethyl)-1-prop-2-enyltriazole (PubChem CID 82204813) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-prop-2-enyltriazole
PubChem CID82204813
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name4-(methylsulfonylmethyl)-1-prop-2-enyltriazole
SMILESC=CCn1cc(CS(C)(=O)=O)nn1
InChIInChI=1S/C7H11N3O2S/c1-3-4-10-5-7(8-9-10)6-13(2,11)12/h3,5H,1,4,6H2,2H3
InChIKeyLUBZLJLMOKENPO-UHFFFAOYSA-N
XLogP0.01
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole?
The IUPAC name of 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole (CID 82204813) is 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole is C=CCn1cc(CS(C)(=O)=O)nn1.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole?
The InChIKey is LUBZLJLMOKENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-3-4-10-5-7(8-9-10)6-13(2,11)12/h3,5H,1,4,6H2,2H3.
What are the key properties of 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole?
4-(methylsulfonylmethyl)-1-prop-2-enyltriazole has a molecular weight of 201.25 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-prop-2-enyltriazole is sourced from PubChem (CID 82204813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).