6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C7H7ClN4O3S — CID 66283820

IUPAC6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(S(=O)(=O)CCCl)nn12
InChIInChI=1S/C7H7ClN4O3S/c8-3-4-16(14,15)6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13)
InChIKeyKFFKXDKJDHEWEU-UHFFFAOYSA-N
MW262.68 g/mol
LogP-0.57
Rot. Bonds3

About 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283820) has the molecular formula C7H7ClN4O3S and a molecular weight of 262.68 g/mol. Its IUPAC name is 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283820
Molecular FormulaC7H7ClN4O3S
Molecular Weight262.68 g/mol
Exact Mass261.99
IUPAC Name6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(S(=O)(=O)CCCl)nn12
InChIInChI=1S/C7H7ClN4O3S/c8-3-4-16(14,15)6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13)
InChIKeyKFFKXDKJDHEWEU-UHFFFAOYSA-N
XLogP-0.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283820) is 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(S(=O)(=O)CCCl)nn12.
What is the InChIKey of 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is KFFKXDKJDHEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O3S/c8-3-4-16(14,15)6-2-1-5-9-10-7(13)12(5)11-6/h1-2H,3-4H2,(H,10,13).
What are the key properties of 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 262.68 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).