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

C8H9ClN4O3S — CID 66284015

IUPAC6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(S(=O)(=O)CCCCl)nn12
InChIInChI=1S/C8H9ClN4O3S/c9-4-1-5-17(15,16)7-3-2-6-10-11-8(14)13(6)12-7/h2-3H,1,4-5H2,(H,11,14)
InChIKeyFMLGNAZYPPRVDE-UHFFFAOYSA-N
MW276.70 g/mol
LogP-0.18
Rot. Bonds4

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

6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66284015) has the molecular formula C8H9ClN4O3S and a molecular weight of 276.70 g/mol. Its IUPAC name is 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66284015
Molecular FormulaC8H9ClN4O3S
Molecular Weight276.70 g/mol
Exact Mass276.01
IUPAC Name6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(S(=O)(=O)CCCCl)nn12
InChIInChI=1S/C8H9ClN4O3S/c9-4-1-5-17(15,16)7-3-2-6-10-11-8(14)13(6)12-7/h2-3H,1,4-5H2,(H,11,14)
InChIKeyFMLGNAZYPPRVDE-UHFFFAOYSA-N
XLogP-0.18
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 5-0.18
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-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66284015) is 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(S(=O)(=O)CCCCl)nn12.
What is the InChIKey of 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is FMLGNAZYPPRVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3S/c9-4-1-5-17(15,16)7-3-2-6-10-11-8(14)13(6)12-7/h2-3H,1,4-5H2,(H,11,14).
What are the key properties of 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 276.70 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropylsulfonyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).