6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C22H18FN5O3S — CID 50785360

IUPAC6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc2c(c1)N(C(=O)Cn1nc3ccc(Sc4cccc(F)c4)nn3c1=O)CCO2
InChIInChI=1S/C22H18FN5O3S/c1-14-5-6-18-17(11-14)26(9-10-31-18)21(29)13-27-22(30)28-19(24-27)7-8-20(25-28)32-16-4-2-3-15(23)12-16/h2-8,11-12H,9-10,13H2,1H3
InChIKeyHBEVBNXQHWTTNH-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.92
Rot. Bonds4

About 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 50785360) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID50785360
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc2c(c1)N(C(=O)Cn1nc3ccc(Sc4cccc(F)c4)nn3c1=O)CCO2
InChIInChI=1S/C22H18FN5O3S/c1-14-5-6-18-17(11-14)26(9-10-31-18)21(29)13-27-22(30)28-19(24-27)7-8-20(25-28)32-16-4-2-3-15(23)12-16/h2-8,11-12H,9-10,13H2,1H3
InChIKeyHBEVBNXQHWTTNH-UHFFFAOYSA-N
XLogP2.92
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 50785360) is 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1ccc2c(c1)N(C(=O)Cn1nc3ccc(Sc4cccc(F)c4)nn3c1=O)CCO2.
What is the InChIKey of 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is HBEVBNXQHWTTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-14-5-6-18-17(11-14)26(9-10-31-18)21(29)13-27-22(30)28-19(24-27)7-8-20(25-28)32-16-4-2-3-15(23)12-16/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 451.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfanyl-2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 50785360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).