1-methylsulfonyl-4-phenyltriazole

C9H9N3O2S — CID 102576325

IUPAC1-methylsulfonyl-4-phenyltriazole
SMILESCS(=O)(=O)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C9H9N3O2S/c1-15(13,14)12-7-9(10-11-12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyNCBLQTLYFPJYJE-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.75
Rot. Bonds2

About 1-methylsulfonyl-4-phenyltriazole

1-methylsulfonyl-4-phenyltriazole (PubChem CID 102576325) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-methylsulfonyl-4-phenyltriazole.

Molecular Properties

Compound Name1-methylsulfonyl-4-phenyltriazole
PubChem CID102576325
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-methylsulfonyl-4-phenyltriazole
SMILESCS(=O)(=O)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C9H9N3O2S/c1-15(13,14)12-7-9(10-11-12)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyNCBLQTLYFPJYJE-UHFFFAOYSA-N
XLogP0.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-phenyltriazole?
The IUPAC name of 1-methylsulfonyl-4-phenyltriazole (CID 102576325) is 1-methylsulfonyl-4-phenyltriazole.
What is the SMILES notation for 1-methylsulfonyl-4-phenyltriazole?
The canonical SMILES for 1-methylsulfonyl-4-phenyltriazole is CS(=O)(=O)n1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-methylsulfonyl-4-phenyltriazole?
The InChIKey is NCBLQTLYFPJYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-15(13,14)12-7-9(10-11-12)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-methylsulfonyl-4-phenyltriazole?
1-methylsulfonyl-4-phenyltriazole has a molecular weight of 223.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-phenyltriazole is sourced from PubChem (CID 102576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).