3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine

C19H14FN7OS — CID 54006621

IUPAC3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(Oc1nn2c(-c3ccc(F)cc3)nnc2cc1-c1ccsc1)c1ncn[nH]1
InChIInChI=1S/C19H14FN7OS/c1-11(17-21-10-22-24-17)28-19-15(13-6-7-29-9-13)8-16-23-25-18(27(16)26-19)12-2-4-14(20)5-3-12/h2-11H,1H3,(H,21,22,24)
InChIKeyKPIFNWIVDXRAGP-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.92
Rot. Bonds5

About 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine

3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 54006621) has the molecular formula C19H14FN7OS and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID54006621
Molecular FormulaC19H14FN7OS
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC Name3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(Oc1nn2c(-c3ccc(F)cc3)nnc2cc1-c1ccsc1)c1ncn[nH]1
InChIInChI=1S/C19H14FN7OS/c1-11(17-21-10-22-24-17)28-19-15(13-6-7-29-9-13)8-16-23-25-18(27(16)26-19)12-2-4-14(20)5-3-12/h2-11H,1H3,(H,21,22,24)
InChIKeyKPIFNWIVDXRAGP-UHFFFAOYSA-N
XLogP3.92
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine (CID 54006621) is 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine is CC(Oc1nn2c(-c3ccc(F)cc3)nnc2cc1-c1ccsc1)c1ncn[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KPIFNWIVDXRAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7OS/c1-11(17-21-10-22-24-17)28-19-15(13-6-7-29-9-13)8-16-23-25-18(27(16)26-19)12-2-4-14(20)5-3-12/h2-11H,1H3,(H,21,22,24).
What are the key properties of 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 407.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 54006621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).