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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Related Compounds

(1-prop-2-enyltriazol-4-yl)methanol
CID 82204783
2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
CID 166248045
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
CID 82211886
2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
CID 118713705
4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-(methylsulfonylmethyl)-1,3-thiazole
CID 166373193
1-methyl-N-[(1-prop-2-enyltriazol-4-yl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 122125841
potassium trifluoro-(1-prop-2-enyltriazol-4-yl)boranuide
CID 71763506
2-[4-chloro-N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
CID 118713700
3-amino-1-prop-2-enylpyrazole-4-carboxamide
CID 59594471
N-methyl-1-[1-(3-methylsulfonylpropyl)triazol-4-yl]methanamine
CID 66216457

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).