5-ethylsulfonyl-1H-1,2,4-triazol-3-amine

C4H8N4O2S — CID 3602166

IUPAC5-ethylsulfonyl-1H-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)c1nc(N)n[nH]1
InChIInChI=1S/C4H8N4O2S/c1-2-11(9,10)4-6-3(5)7-8-4/h2H2,1H3,(H3,5,6,7,8)
InChIKeyXEQIFQYCESPDQI-UHFFFAOYSA-N
MW176.20 g/mol
LogP-0.82
Rot. Bonds2

About 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine

5-ethylsulfonyl-1H-1,2,4-triazol-3-amine (PubChem CID 3602166) has the molecular formula C4H8N4O2S and a molecular weight of 176.20 g/mol. Its IUPAC name is 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-1H-1,2,4-triazol-3-amine
PubChem CID3602166
Molecular FormulaC4H8N4O2S
Molecular Weight176.20 g/mol
Exact Mass176.04
IUPAC Name5-ethylsulfonyl-1H-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)c1nc(N)n[nH]1
InChIInChI=1S/C4H8N4O2S/c1-2-11(9,10)4-6-3(5)7-8-4/h2H2,1H3,(H3,5,6,7,8)
InChIKeyXEQIFQYCESPDQI-UHFFFAOYSA-N
XLogP-0.82
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine (CID 3602166) is 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine is CCS(=O)(=O)c1nc(N)n[nH]1.
What is the InChIKey of 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine?
The InChIKey is XEQIFQYCESPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O2S/c1-2-11(9,10)4-6-3(5)7-8-4/h2H2,1H3,(H3,5,6,7,8).
What are the key properties of 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine?
5-ethylsulfonyl-1H-1,2,4-triazol-3-amine has a molecular weight of 176.20 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).