3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride

C2H3ClN4O4S2 — CID 141009439

IUPAC3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESNS(=O)(=O)c1n[nH]c(S(=O)(=O)Cl)n1
InChIInChI=1S/C2H3ClN4O4S2/c3-12(8,9)1-5-2(7-6-1)13(4,10)11/h(H2,4,10,11)(H,5,6,7)
InChIKeyITJZFWZKISBEBO-UHFFFAOYSA-N
MW246.66 g/mol
LogP-1.62
Rot. Bonds2

About 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride

3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride (PubChem CID 141009439) has the molecular formula C2H3ClN4O4S2 and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride
PubChem CID141009439
Molecular FormulaC2H3ClN4O4S2
Molecular Weight246.66 g/mol
Exact Mass245.93
IUPAC Name3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESNS(=O)(=O)c1n[nH]c(S(=O)(=O)Cl)n1
InChIInChI=1S/C2H3ClN4O4S2/c3-12(8,9)1-5-2(7-6-1)13(4,10)11/h(H2,4,10,11)(H,5,6,7)
InChIKeyITJZFWZKISBEBO-UHFFFAOYSA-N
XLogP-1.62
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride?
The IUPAC name of 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride (CID 141009439) is 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride.
What is the SMILES notation for 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride?
The canonical SMILES for 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride is NS(=O)(=O)c1n[nH]c(S(=O)(=O)Cl)n1.
What is the InChIKey of 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride?
The InChIKey is ITJZFWZKISBEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClN4O4S2/c3-12(8,9)1-5-2(7-6-1)13(4,10)11/h(H2,4,10,11)(H,5,6,7).
What are the key properties of 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride?
3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride has a molecular weight of 246.66 g/mol, XLogP of -1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfamoyl-1H-1,2,4-triazole-5-sulfonyl chloride is sourced from PubChem (CID 141009439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).