2-(2H-triazol-4-yl)ethylsulfonylformonitrile

C5H6N4O2S — CID 57156873

IUPAC2-(2H-triazol-4-yl)ethylsulfonylformonitrile
SMILESN#CS(=O)(=O)CCc1cn[nH]n1
InChIInChI=1S/C5H6N4O2S/c6-4-12(10,11)2-1-5-3-7-9-8-5/h3H,1-2H2,(H,7,8,9)
InChIKeyDOEJLOFGIWJQJL-UHFFFAOYSA-N
MW186.20 g/mol
LogP-0.76
Rot. Bonds3

About 2-(2H-triazol-4-yl)ethylsulfonylformonitrile

2-(2H-triazol-4-yl)ethylsulfonylformonitrile (PubChem CID 57156873) has the molecular formula C5H6N4O2S and a molecular weight of 186.20 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)ethylsulfonylformonitrile.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)ethylsulfonylformonitrile
PubChem CID57156873
Molecular FormulaC5H6N4O2S
Molecular Weight186.20 g/mol
Exact Mass186.02
IUPAC Name2-(2H-triazol-4-yl)ethylsulfonylformonitrile
SMILESN#CS(=O)(=O)CCc1cn[nH]n1
InChIInChI=1S/C5H6N4O2S/c6-4-12(10,11)2-1-5-3-7-9-8-5/h3H,1-2H2,(H,7,8,9)
InChIKeyDOEJLOFGIWJQJL-UHFFFAOYSA-N
XLogP-0.76
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)ethylsulfonylformonitrile?
The IUPAC name of 2-(2H-triazol-4-yl)ethylsulfonylformonitrile (CID 57156873) is 2-(2H-triazol-4-yl)ethylsulfonylformonitrile.
What is the SMILES notation for 2-(2H-triazol-4-yl)ethylsulfonylformonitrile?
The canonical SMILES for 2-(2H-triazol-4-yl)ethylsulfonylformonitrile is N#CS(=O)(=O)CCc1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)ethylsulfonylformonitrile?
The InChIKey is DOEJLOFGIWJQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O2S/c6-4-12(10,11)2-1-5-3-7-9-8-5/h3H,1-2H2,(H,7,8,9).
What are the key properties of 2-(2H-triazol-4-yl)ethylsulfonylformonitrile?
2-(2H-triazol-4-yl)ethylsulfonylformonitrile has a molecular weight of 186.20 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)ethylsulfonylformonitrile is sourced from PubChem (CID 57156873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).