4-(4-methylsulfonylphenyl)-2H-triazole

C9H9N3O2S — CID 134818560

IUPAC4-(4-methylsulfonylphenyl)-2H-triazole
SMILESCS(=O)(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C9H9N3O2S/c1-15(13,14)8-4-2-7(3-5-8)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKeyJNGCWOHQCAUGCD-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.88
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)-2H-triazole

4-(4-methylsulfonylphenyl)-2H-triazole (PubChem CID 134818560) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-2H-triazole
PubChem CID134818560
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name4-(4-methylsulfonylphenyl)-2H-triazole
SMILESCS(=O)(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C9H9N3O2S/c1-15(13,14)8-4-2-7(3-5-8)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKeyJNGCWOHQCAUGCD-UHFFFAOYSA-N
XLogP0.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-2H-triazole?
The IUPAC name of 4-(4-methylsulfonylphenyl)-2H-triazole (CID 134818560) is 4-(4-methylsulfonylphenyl)-2H-triazole.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-2H-triazole?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-2H-triazole is CS(=O)(=O)c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-2H-triazole?
The InChIKey is JNGCWOHQCAUGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-15(13,14)8-4-2-7(3-5-8)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12).
What are the key properties of 4-(4-methylsulfonylphenyl)-2H-triazole?
4-(4-methylsulfonylphenyl)-2H-triazole has a molecular weight of 223.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-2H-triazole is sourced from PubChem (CID 134818560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).