3-methylsulfonyl-4-phenyl-1,2,4-triazole

C9H9N3O2S — CID 877106

IUPAC3-methylsulfonyl-4-phenyl-1,2,4-triazole
SMILESCS(=O)(=O)c1nncn1-c1ccccc1
InChIInChI=1S/C9H9N3O2S/c1-15(13,14)9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyCXEIPEUGEOAESW-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.67
Rot. Bonds2

About 3-methylsulfonyl-4-phenyl-1,2,4-triazole

3-methylsulfonyl-4-phenyl-1,2,4-triazole (PubChem CID 877106) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 3-methylsulfonyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfonyl-4-phenyl-1,2,4-triazole
PubChem CID877106
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name3-methylsulfonyl-4-phenyl-1,2,4-triazole
SMILESCS(=O)(=O)c1nncn1-c1ccccc1
InChIInChI=1S/C9H9N3O2S/c1-15(13,14)9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyCXEIPEUGEOAESW-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methylsulfonyl-4-phenyl-1,2,4-triazole (CID 877106) is 3-methylsulfonyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfonyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfonyl-4-phenyl-1,2,4-triazole is CS(=O)(=O)c1nncn1-c1ccccc1.
What is the InChIKey of 3-methylsulfonyl-4-phenyl-1,2,4-triazole?
The InChIKey is CXEIPEUGEOAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-15(13,14)9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 3-methylsulfonyl-4-phenyl-1,2,4-triazole?
3-methylsulfonyl-4-phenyl-1,2,4-triazole has a molecular weight of 223.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 877106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).