4-(ethylsulfonylmethyl)-2H-triazole

C5H9N3O2S — CID 59154798

IUPAC4-(ethylsulfonylmethyl)-2H-triazole
SMILESCCS(=O)(=O)Cc1cn[nH]n1
InChIInChI=1S/C5H9N3O2S/c1-2-11(9,10)4-5-3-6-8-7-5/h3H,2,4H2,1H3,(H,6,7,8)
InChIKeyKQYNRNRALRBBDG-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.26
Rot. Bonds3

About 4-(ethylsulfonylmethyl)-2H-triazole

4-(ethylsulfonylmethyl)-2H-triazole (PubChem CID 59154798) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 4-(ethylsulfonylmethyl)-2H-triazole.

Molecular Properties

Compound Name4-(ethylsulfonylmethyl)-2H-triazole
PubChem CID59154798
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name4-(ethylsulfonylmethyl)-2H-triazole
SMILESCCS(=O)(=O)Cc1cn[nH]n1
InChIInChI=1S/C5H9N3O2S/c1-2-11(9,10)4-5-3-6-8-7-5/h3H,2,4H2,1H3,(H,6,7,8)
InChIKeyKQYNRNRALRBBDG-UHFFFAOYSA-N
XLogP-0.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfonylmethyl)-2H-triazole?
The IUPAC name of 4-(ethylsulfonylmethyl)-2H-triazole (CID 59154798) is 4-(ethylsulfonylmethyl)-2H-triazole.
What is the SMILES notation for 4-(ethylsulfonylmethyl)-2H-triazole?
The canonical SMILES for 4-(ethylsulfonylmethyl)-2H-triazole is CCS(=O)(=O)Cc1cn[nH]n1.
What is the InChIKey of 4-(ethylsulfonylmethyl)-2H-triazole?
The InChIKey is KQYNRNRALRBBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-2-11(9,10)4-5-3-6-8-7-5/h3H,2,4H2,1H3,(H,6,7,8).
What are the key properties of 4-(ethylsulfonylmethyl)-2H-triazole?
4-(ethylsulfonylmethyl)-2H-triazole has a molecular weight of 175.21 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylmethyl)-2H-triazole is sourced from PubChem (CID 59154798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).