(2-methyltriazol-4-yl)methanesulfonyl iodide

C4H6IN3O2S — CID 169012562

IUPAC(2-methyltriazol-4-yl)methanesulfonyl iodide
SMILESCn1ncc(CS(=O)(=O)I)n1
InChIInChI=1S/C4H6IN3O2S/c1-8-6-2-4(7-8)3-11(5,9)10/h2H,3H2,1H3
InChIKeyDPCJPWJXCOZDMH-UHFFFAOYSA-N
MW287.08 g/mol
LogP0.08
Rot. Bonds2

About (2-methyltriazol-4-yl)methanesulfonyl iodide

(2-methyltriazol-4-yl)methanesulfonyl iodide (PubChem CID 169012562) has the molecular formula C4H6IN3O2S and a molecular weight of 287.08 g/mol. Its IUPAC name is (2-methyltriazol-4-yl)methanesulfonyl iodide.

Molecular Properties

Compound Name(2-methyltriazol-4-yl)methanesulfonyl iodide
PubChem CID169012562
Molecular FormulaC4H6IN3O2S
Molecular Weight287.08 g/mol
Exact Mass286.92
IUPAC Name(2-methyltriazol-4-yl)methanesulfonyl iodide
SMILESCn1ncc(CS(=O)(=O)I)n1
InChIInChI=1S/C4H6IN3O2S/c1-8-6-2-4(7-8)3-11(5,9)10/h2H,3H2,1H3
InChIKeyDPCJPWJXCOZDMH-UHFFFAOYSA-N
XLogP0.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyltriazol-4-yl)methanesulfonyl iodide?
The IUPAC name of (2-methyltriazol-4-yl)methanesulfonyl iodide (CID 169012562) is (2-methyltriazol-4-yl)methanesulfonyl iodide.
What is the SMILES notation for (2-methyltriazol-4-yl)methanesulfonyl iodide?
The canonical SMILES for (2-methyltriazol-4-yl)methanesulfonyl iodide is Cn1ncc(CS(=O)(=O)I)n1.
What is the InChIKey of (2-methyltriazol-4-yl)methanesulfonyl iodide?
The InChIKey is DPCJPWJXCOZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6IN3O2S/c1-8-6-2-4(7-8)3-11(5,9)10/h2H,3H2,1H3.
What are the key properties of (2-methyltriazol-4-yl)methanesulfonyl iodide?
(2-methyltriazol-4-yl)methanesulfonyl iodide has a molecular weight of 287.08 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyltriazol-4-yl)methanesulfonyl iodide is sourced from PubChem (CID 169012562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).