5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one

C15H16N4O3S — CID 167967310

IUPAC5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one
SMILESCc1cccc(S(=O)(=O)CCCn2ncc3[nH]cnc3c2=O)c1
InChIInChI=1S/C15H16N4O3S/c1-11-4-2-5-12(8-11)23(21,22)7-3-6-19-15(20)14-13(9-18-19)16-10-17-14/h2,4-5,8-10H,3,6-7H2,1H3,(H,16,17)
InChIKeyLTEXDVMDBQFYJI-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.29
Rot. Bonds5

About 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one

5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one (PubChem CID 167967310) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one
PubChem CID167967310
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one
SMILESCc1cccc(S(=O)(=O)CCCn2ncc3[nH]cnc3c2=O)c1
InChIInChI=1S/C15H16N4O3S/c1-11-4-2-5-12(8-11)23(21,22)7-3-6-19-15(20)14-13(9-18-19)16-10-17-14/h2,4-5,8-10H,3,6-7H2,1H3,(H,16,17)
InChIKeyLTEXDVMDBQFYJI-UHFFFAOYSA-N
XLogP1.29
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one (CID 167967310) is 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one is Cc1cccc(S(=O)(=O)CCCn2ncc3[nH]cnc3c2=O)c1.
What is the InChIKey of 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The InChIKey is LTEXDVMDBQFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-11-4-2-5-12(8-11)23(21,22)7-3-6-19-15(20)14-13(9-18-19)16-10-17-14/h2,4-5,8-10H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one?
5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one has a molecular weight of 332.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 167967310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).