4-benzylsulfonyl-2H-triazole

C9H9N3O2S — CID 12894700

IUPAC4-benzylsulfonyl-2H-triazole
SMILESO=S(=O)(Cc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C9H9N3O2S/c13-15(14,9-6-10-12-11-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,10,11,12)
InChIKeyJRDBKQITQPXRMO-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.78
Rot. Bonds3

About 4-benzylsulfonyl-2H-triazole

4-benzylsulfonyl-2H-triazole (PubChem CID 12894700) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-benzylsulfonyl-2H-triazole.

Molecular Properties

Compound Name4-benzylsulfonyl-2H-triazole
PubChem CID12894700
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name4-benzylsulfonyl-2H-triazole
SMILESO=S(=O)(Cc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C9H9N3O2S/c13-15(14,9-6-10-12-11-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,10,11,12)
InChIKeyJRDBKQITQPXRMO-UHFFFAOYSA-N
XLogP0.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2H-triazole?
The IUPAC name of 4-benzylsulfonyl-2H-triazole (CID 12894700) is 4-benzylsulfonyl-2H-triazole.
What is the SMILES notation for 4-benzylsulfonyl-2H-triazole?
The canonical SMILES for 4-benzylsulfonyl-2H-triazole is O=S(=O)(Cc1ccccc1)c1cn[nH]n1.
What is the InChIKey of 4-benzylsulfonyl-2H-triazole?
The InChIKey is JRDBKQITQPXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c13-15(14,9-6-10-12-11-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,10,11,12).
What are the key properties of 4-benzylsulfonyl-2H-triazole?
4-benzylsulfonyl-2H-triazole has a molecular weight of 223.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2H-triazole is sourced from PubChem (CID 12894700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).