3-sulfonyl-1,2-dihydro-1,2,4-triazole

C2H3N3O2S — CID 87406138

IUPAC3-sulfonyl-1,2-dihydro-1,2,4-triazole
SMILESO=S(=O)=c1nc[nH][nH]1
InChIInChI=1S/C2H3N3O2S/c6-8(7)2-3-1-4-5-2/h1,5H,(H,3,4)
InChIKeyWOKITPBOBBLYAI-UHFFFAOYSA-N
MW133.13 g/mol
LogP-0.85
Rot. Bonds

About 3-sulfonyl-1,2-dihydro-1,2,4-triazole

3-sulfonyl-1,2-dihydro-1,2,4-triazole (PubChem CID 87406138) has the molecular formula C2H3N3O2S and a molecular weight of 133.13 g/mol. Its IUPAC name is 3-sulfonyl-1,2-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-sulfonyl-1,2-dihydro-1,2,4-triazole
PubChem CID87406138
Molecular FormulaC2H3N3O2S
Molecular Weight133.13 g/mol
Exact Mass132.99
IUPAC Name3-sulfonyl-1,2-dihydro-1,2,4-triazole
SMILESO=S(=O)=c1nc[nH][nH]1
InChIInChI=1S/C2H3N3O2S/c6-8(7)2-3-1-4-5-2/h1,5H,(H,3,4)
InChIKeyWOKITPBOBBLYAI-UHFFFAOYSA-N
XLogP-0.85
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.13
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonyl-1,2-dihydro-1,2,4-triazole?
The IUPAC name of 3-sulfonyl-1,2-dihydro-1,2,4-triazole (CID 87406138) is 3-sulfonyl-1,2-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-sulfonyl-1,2-dihydro-1,2,4-triazole?
The canonical SMILES for 3-sulfonyl-1,2-dihydro-1,2,4-triazole is O=S(=O)=c1nc[nH][nH]1.
What is the InChIKey of 3-sulfonyl-1,2-dihydro-1,2,4-triazole?
The InChIKey is WOKITPBOBBLYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3O2S/c6-8(7)2-3-1-4-5-2/h1,5H,(H,3,4).
What are the key properties of 3-sulfonyl-1,2-dihydro-1,2,4-triazole?
3-sulfonyl-1,2-dihydro-1,2,4-triazole has a molecular weight of 133.13 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonyl-1,2-dihydro-1,2,4-triazole is sourced from PubChem (CID 87406138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).