methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate

C18H13FN4O3S — CID 7117998

IUPACmethyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)o1
InChIInChI=1S/C18H13FN4O3S/c1-25-18(24)14-7-6-13(26-14)10-27-16-9-8-15-20-21-17(23(15)22-16)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3
InChIKeyMSOUUWRCKPFBPQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.60
Rot. Bonds5

About methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7117998) has the molecular formula C18H13FN4O3S and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7117998
Molecular FormulaC18H13FN4O3S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Namemethyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)o1
InChIInChI=1S/C18H13FN4O3S/c1-25-18(24)14-7-6-13(26-14)10-27-16-9-8-15-20-21-17(23(15)22-16)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3
InChIKeyMSOUUWRCKPFBPQ-UHFFFAOYSA-N
XLogP3.60
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate (CID 7117998) is methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)o1.
What is the InChIKey of methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MSOUUWRCKPFBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S/c1-25-18(24)14-7-6-13(26-14)10-27-16-9-8-15-20-21-17(23(15)22-16)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3.
What are the key properties of methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7117998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).