methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

C16H15FN4O2S — CID 7081018

IUPACmethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCC[C@H](Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC
InChIInChI=1S/C16H15FN4O2S/c1-3-12(16(22)23-2)24-14-9-8-13-18-19-15(21(13)20-14)10-4-6-11(17)7-5-10/h4-9,12H,3H2,1-2H3/t12-/m0/s1
InChIKeyZHKJMOMXIMPUDL-LBPRGKRZSA-N
MW346.39 g/mol
LogP2.97
Rot. Bonds5

About methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 7081018) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
PubChem CID7081018
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Namemethyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCC[C@H](Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC
InChIInChI=1S/C16H15FN4O2S/c1-3-12(16(22)23-2)24-14-9-8-13-18-19-15(21(13)20-14)10-4-6-11(17)7-5-10/h4-9,12H,3H2,1-2H3/t12-/m0/s1
InChIKeyZHKJMOMXIMPUDL-LBPRGKRZSA-N
XLogP2.97
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The IUPAC name of methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 7081018) is methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is CC[C@H](Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The InChIKey is ZHKJMOMXIMPUDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-3-12(16(22)23-2)24-14-9-8-13-18-19-15(21(13)20-14)10-4-6-11(17)7-5-10/h4-9,12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 346.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 7081018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).