3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

C19H14FN7OS — CID 57438968

IUPAC3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cnc(COc2nn3c(-c4ccc(F)cc4)nnc3cc2-c2ccsc2)n1
InChIInChI=1S/C19H14FN7OS/c1-26-11-21-16(24-26)9-28-19-15(13-6-7-29-10-13)8-17-22-23-18(27(17)25-19)12-2-4-14(20)5-3-12/h2-8,10-11H,9H2,1H3
InChIKeyQEWCWAZIROCRRH-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.37
Rot. Bonds5

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

3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 57438968) has the molecular formula C19H14FN7OS and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID57438968
Molecular FormulaC19H14FN7OS
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC Name3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cnc(COc2nn3c(-c4ccc(F)cc4)nnc3cc2-c2ccsc2)n1
InChIInChI=1S/C19H14FN7OS/c1-26-11-21-16(24-26)9-28-19-15(13-6-7-29-10-13)8-17-22-23-18(27(17)25-19)12-2-4-14(20)5-3-12/h2-8,10-11H,9H2,1H3
InChIKeyQEWCWAZIROCRRH-UHFFFAOYSA-N
XLogP3.37
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 57438968) is 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cnc(COc2nn3c(-c4ccc(F)cc4)nnc3cc2-c2ccsc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QEWCWAZIROCRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7OS/c1-26-11-21-16(24-26)9-28-19-15(13-6-7-29-10-13)8-17-22-23-18(27(17)25-19)12-2-4-14(20)5-3-12/h2-8,10-11H,9H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 407.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 57438968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).