2-ethyl-1,2,4-triazole-3-sulfonyl chloride

C4H6ClN3O2S — CID 130529956

IUPAC2-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1ncnc1S(=O)(=O)Cl
InChIInChI=1S/C4H6ClN3O2S/c1-2-8-4(6-3-7-8)11(5,9)10/h3H,2H2,1H3
InChIKeyNWKAKWNNPKVFEH-UHFFFAOYSA-N
MW195.63 g/mol
LogP0.23
Rot. Bonds2

About 2-ethyl-1,2,4-triazole-3-sulfonyl chloride

2-ethyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 130529956) has the molecular formula C4H6ClN3O2S and a molecular weight of 195.63 g/mol. Its IUPAC name is 2-ethyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID130529956
Molecular FormulaC4H6ClN3O2S
Molecular Weight195.63 g/mol
Exact Mass194.99
IUPAC Name2-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1ncnc1S(=O)(=O)Cl
InChIInChI=1S/C4H6ClN3O2S/c1-2-8-4(6-3-7-8)11(5,9)10/h3H,2H2,1H3
InChIKeyNWKAKWNNPKVFEH-UHFFFAOYSA-N
XLogP0.23
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.63
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 2-ethyl-1,2,4-triazole-3-sulfonyl chloride (CID 130529956) is 2-ethyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 2-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 2-ethyl-1,2,4-triazole-3-sulfonyl chloride is CCn1ncnc1S(=O)(=O)Cl.
What is the InChIKey of 2-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NWKAKWNNPKVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3O2S/c1-2-8-4(6-3-7-8)11(5,9)10/h3H,2H2,1H3.
What are the key properties of 2-ethyl-1,2,4-triazole-3-sulfonyl chloride?
2-ethyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 195.63 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 130529956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).