N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride

C6H9ClN4O4S2 — CID 21344849

IUPACN-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride
SMILESCCn1c(SC)nn(C(=O)NS(=O)(=O)Cl)c1=O
InChIInChI=1S/C6H9ClN4O4S2/c1-3-10-5(16-2)8-11(6(10)13)4(12)9-17(7,14)15/h3H2,1-2H3,(H,9,12)
InChIKeyNXZVHHRJFCTRIS-UHFFFAOYSA-N
MW300.75 g/mol
LogP-0.17
Rot. Bonds3

About N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride

N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride (PubChem CID 21344849) has the molecular formula C6H9ClN4O4S2 and a molecular weight of 300.75 g/mol. Its IUPAC name is N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride.

Molecular Properties

Compound NameN-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride
PubChem CID21344849
Molecular FormulaC6H9ClN4O4S2
Molecular Weight300.75 g/mol
Exact Mass299.98
IUPAC NameN-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride
SMILESCCn1c(SC)nn(C(=O)NS(=O)(=O)Cl)c1=O
InChIInChI=1S/C6H9ClN4O4S2/c1-3-10-5(16-2)8-11(6(10)13)4(12)9-17(7,14)15/h3H2,1-2H3,(H,9,12)
InChIKeyNXZVHHRJFCTRIS-UHFFFAOYSA-N
XLogP-0.17
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride?
The IUPAC name of N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride (CID 21344849) is N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride.
What is the SMILES notation for N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride?
The canonical SMILES for N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride is CCn1c(SC)nn(C(=O)NS(=O)(=O)Cl)c1=O.
What is the InChIKey of N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride?
The InChIKey is NXZVHHRJFCTRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O4S2/c1-3-10-5(16-2)8-11(6(10)13)4(12)9-17(7,14)15/h3H2,1-2H3,(H,9,12).
What are the key properties of N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride?
N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride has a molecular weight of 300.75 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl chloride is sourced from PubChem (CID 21344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).