N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C20H14FN5O3S — CID 16815088

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN5O3S/c21-13-3-1-2-12(8-13)20-24-23-17-6-7-19(25-26(17)20)30-10-18(27)22-14-4-5-15-16(9-14)29-11-28-15/h1-9H,10-11H2,(H,22,27)
InChIKeyHCHXPMOIMAHZOG-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.39
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 16815088) has the molecular formula C20H14FN5O3S and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID16815088
Molecular FormulaC20H14FN5O3S
Molecular Weight423.43 g/mol
Exact Mass423.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN5O3S/c21-13-3-1-2-12(8-13)20-24-23-17-6-7-19(25-26(17)20)30-10-18(27)22-14-4-5-15-16(9-14)29-11-28-15/h1-9H,10-11H2,(H,22,27)
InChIKeyHCHXPMOIMAHZOG-UHFFFAOYSA-N
XLogP3.39
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 16815088) is N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is HCHXPMOIMAHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O3S/c21-13-3-1-2-12(8-13)20-24-23-17-6-7-19(25-26(17)20)30-10-18(27)22-14-4-5-15-16(9-14)29-11-28-15/h1-9H,10-11H2,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 423.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 16815088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).