4-(triazol-2-yl)benzenesulfinic acid

C8H7N3O2S — CID 68534189

IUPAC4-(triazol-2-yl)benzenesulfinic acid
SMILESO=S(O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C8H7N3O2S/c12-14(13)8-3-1-7(2-4-8)11-9-5-6-10-11/h1-6H,(H,12,13)
InChIKeyICTZLNSDSUOCHG-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.85
Rot. Bonds2

About 4-(triazol-2-yl)benzenesulfinic acid

4-(triazol-2-yl)benzenesulfinic acid (PubChem CID 68534189) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-(triazol-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(triazol-2-yl)benzenesulfinic acid
PubChem CID68534189
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name4-(triazol-2-yl)benzenesulfinic acid
SMILESO=S(O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C8H7N3O2S/c12-14(13)8-3-1-7(2-4-8)11-9-5-6-10-11/h1-6H,(H,12,13)
InChIKeyICTZLNSDSUOCHG-UHFFFAOYSA-N
XLogP0.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(triazol-2-yl)benzenesulfinic acid?
The IUPAC name of 4-(triazol-2-yl)benzenesulfinic acid (CID 68534189) is 4-(triazol-2-yl)benzenesulfinic acid.
What is the SMILES notation for 4-(triazol-2-yl)benzenesulfinic acid?
The canonical SMILES for 4-(triazol-2-yl)benzenesulfinic acid is O=S(O)c1ccc(-n2nccn2)cc1.
What is the InChIKey of 4-(triazol-2-yl)benzenesulfinic acid?
The InChIKey is ICTZLNSDSUOCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-14(13)8-3-1-7(2-4-8)11-9-5-6-10-11/h1-6H,(H,12,13).
What are the key properties of 4-(triazol-2-yl)benzenesulfinic acid?
4-(triazol-2-yl)benzenesulfinic acid has a molecular weight of 209.23 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazol-2-yl)benzenesulfinic acid is sourced from PubChem (CID 68534189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).