3-(2-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 54411451

IUPAC3-(2-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(-c3ccccc3F)nnc2cc1-c1ccsc1)c1ncn[nH]1
InChIInChI=1S/C19H14FN7OS/c1-11(17-21-10-22-24-17)28-19-14(12-6-7-29-9-12)8-16-23-25-18(27(16)26-19)13-4-2-3-5-15(13)20/h2-11H,1H3,(H,21,22,24)
InChIKeyVULBAFOLESQMEZ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.92
Rot. Bonds5

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

3-(2-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 54411451) has the molecular formula C19H14FN7OS and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(2-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-(2-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID54411451
Molecular FormulaC19H14FN7OS
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC Name3-(2-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(-c3ccccc3F)nnc2cc1-c1ccsc1)c1ncn[nH]1
InChIInChI=1S/C19H14FN7OS/c1-11(17-21-10-22-24-17)28-19-14(12-6-7-29-9-12)8-16-23-25-18(27(16)26-19)13-4-2-3-5-15(13)20/h2-11H,1H3,(H,21,22,24)
InChIKeyVULBAFOLESQMEZ-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

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Related Compounds

7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(thiophen-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 16006944
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(thiophen-2-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406916
MK9Bpi11IH
CID 9969202
3-(2-Fluorophenyl)-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-thiophen-2-yltriazolo[4,5-b]pyridine
CID 9801500
3-(2-Fluorophenyl)-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-thiophen-3-yltriazolo[4,5-b]pyridine
CID 9844291
3-(2,6-Difluorophenyl)-5-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-6-thiophen-3-yltriazolo[4,5-b]pyridine
CID 9932188
7-(2-Fluorophenyl)-4-methyl-2-[(1-methyltriazol-4-yl)methoxy]-3-thiophen-3-ylpyrazolo[1,5-d][1,2,4]triazine
CID 10112909
7-(4-Fluorophenyl)-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-thiophen-3-ylpyrazolo[1,5-d][1,2,4]triazine
CID 10159181
7-(2-Fluorophenyl)-4-methyl-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-(thien-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 10180499
7-(2-Fluorophenyl)-4-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-thiophen-3-ylpyrazolo[1,5-d][1,2,4]triazine
CID 10223961
3-(2-fluorophenyl)-5-(2-methyl-2H-1,2,4-triazol-3-ylmethoxy)-6-(thien-3-yl)-1,2,3-triazolo[4,5-b]pyridine
CID 18404021
3-(2-Fluorophenyl)-5-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-6-thiophen-2-yltriazolo[4,5-b]pyridine
CID 18404028

Frequently Asked Questions

What is the IUPAC name of 3-(2-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-(2-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine (CID 54411451) is 3-(2-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-(2-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-(2-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(-c3ccccc3F)nnc2cc1-c1ccsc1)c1ncn[nH]1.
What is the InChIKey of 3-(2-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 VULBAFOLESQMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7OS/c1-11(17-21-10-22-24-17)28-19-14(12-6-7-29-9-12)8-16-23-25-18(27(16)26-19)13-4-2-3-5-15(13)20/h2-11H,1H3,(H,21,22,24).
What are the key properties of 3-(2-fluorophenyl)-7-thiophen-3-yl-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-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-(2-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 54411451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).