3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C20H21FN8S — CID 133328479

IUPAC3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ccc4nnc(-c5ccccc5F)n4n3)CC2)n1
InChIInChI=1S/C20H21FN8S/c1-2-16-22-20(30-26-16)28-11-5-10-27(12-13-28)18-9-8-17-23-24-19(29(17)25-18)14-6-3-4-7-15(14)21/h3-4,6-9H,2,5,10-13H2,1H3
InChIKeyWATRZRBQQSKIDJ-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.06
Rot. Bonds4

About 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133328479) has the molecular formula C20H21FN8S and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID133328479
Molecular FormulaC20H21FN8S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ccc4nnc(-c5ccccc5F)n4n3)CC2)n1
InChIInChI=1S/C20H21FN8S/c1-2-16-22-20(30-26-16)28-11-5-10-27(12-13-28)18-9-8-17-23-24-19(29(17)25-18)14-6-3-4-7-15(14)21/h3-4,6-9H,2,5,10-13H2,1H3
InChIKeyWATRZRBQQSKIDJ-UHFFFAOYSA-N
XLogP3.06
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 133328479) is 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3ccc4nnc(-c5ccccc5F)n4n3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is WATRZRBQQSKIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8S/c1-2-16-22-20(30-26-16)28-11-5-10-27(12-13-28)18-9-8-17-23-24-19(29(17)25-18)14-6-3-4-7-15(14)21/h3-4,6-9H,2,5,10-13H2,1H3.
What are the key properties of 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 424.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133328479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).