4-ethylsulfonyl-2H-triazole

C4H7N3O2S — CID 12894702

IUPAC4-ethylsulfonyl-2H-triazole
SMILESCCS(=O)(=O)c1cn[nH]n1
InChIInChI=1S/C4H7N3O2S/c1-2-10(8,9)4-3-5-7-6-4/h3H,2H2,1H3,(H,5,6,7)
InChIKeyXUEAGIXCYDCHJD-UHFFFAOYSA-N
MW161.19 g/mol
LogP-0.40
Rot. Bonds2

About 4-ethylsulfonyl-2H-triazole

4-ethylsulfonyl-2H-triazole (PubChem CID 12894702) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is 4-ethylsulfonyl-2H-triazole.

Molecular Properties

Compound Name4-ethylsulfonyl-2H-triazole
PubChem CID12894702
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Name4-ethylsulfonyl-2H-triazole
SMILESCCS(=O)(=O)c1cn[nH]n1
InChIInChI=1S/C4H7N3O2S/c1-2-10(8,9)4-3-5-7-6-4/h3H,2H2,1H3,(H,5,6,7)
InChIKeyXUEAGIXCYDCHJD-UHFFFAOYSA-N
XLogP-0.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2H-triazole?
The IUPAC name of 4-ethylsulfonyl-2H-triazole (CID 12894702) is 4-ethylsulfonyl-2H-triazole.
What is the SMILES notation for 4-ethylsulfonyl-2H-triazole?
The canonical SMILES for 4-ethylsulfonyl-2H-triazole is CCS(=O)(=O)c1cn[nH]n1.
What is the InChIKey of 4-ethylsulfonyl-2H-triazole?
The InChIKey is XUEAGIXCYDCHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2S/c1-2-10(8,9)4-3-5-7-6-4/h3H,2H2,1H3,(H,5,6,7).
What are the key properties of 4-ethylsulfonyl-2H-triazole?
4-ethylsulfonyl-2H-triazole has a molecular weight of 161.19 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2H-triazole is sourced from PubChem (CID 12894702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).