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

C19H14FN7OS — CID 54064565

IUPAC3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1-c1ccsc1
InChIInChI=1S/C19H14FN7OS/c1-26-17(21-11-22-26)9-28-19-14(12-6-7-29-10-12)8-16-23-24-18(27(16)25-19)13-4-2-3-5-15(13)20/h2-8,10-11H,9H2,1H3
InChIKeyMCASNKXBBBTTOS-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.37
Rot. Bonds5

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

3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 54064565) has the molecular formula C19H14FN7OS and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID54064565
Molecular FormulaC19H14FN7OS
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC Name3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1-c1ccsc1
InChIInChI=1S/C19H14FN7OS/c1-26-17(21-11-22-26)9-28-19-14(12-6-7-29-10-12)8-16-23-24-18(27(16)25-19)13-4-2-3-5-15(13)20/h2-8,10-11H,9H2,1H3
InChIKeyMCASNKXBBBTTOS-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-(2-fluorophenyl)-6-[(2-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-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 54064565) is 3-(2-fluorophenyl)-6-[(2-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-(2-fluorophenyl)-6-[(2-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-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1-c1ccsc1.
What is the InChIKey of 3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MCASNKXBBBTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7OS/c1-26-17(21-11-22-26)9-28-19-14(12-6-7-29-10-12)8-16-23-24-18(27(16)25-19)13-4-2-3-5-15(13)20/h2-8,10-11H,9H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-fluorophenyl)-6-[(2-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-(2-fluorophenyl)-6-[(2-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 54064565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).