3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C22H19FN8 — CID 133426237

IUPAC3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)c1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C22H19FN8/c1-15(16-7-9-17(10-8-16)30-14-24-13-25-30)29(2)21-12-11-20-26-27-22(31(20)28-21)18-5-3-4-6-19(18)23/h3-15H,1-2H3
InChIKeyFZERIYJWUPXZCD-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.71
Rot. Bonds5

About 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133426237) has the molecular formula C22H19FN8 and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133426237
Molecular FormulaC22H19FN8
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)c1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C22H19FN8/c1-15(16-7-9-17(10-8-16)30-14-24-13-25-30)29(2)21-12-11-20-26-27-22(31(20)28-21)18-5-3-4-6-19(18)23/h3-15H,1-2H3
InChIKeyFZERIYJWUPXZCD-UHFFFAOYSA-N
XLogP3.71
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133426237) is 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(c1ccc(-n2cncn2)cc1)N(C)c1ccc2nnc(-c3ccccc3F)n2n1.
What is the InChIKey of 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FZERIYJWUPXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8/c1-15(16-7-9-17(10-8-16)30-14-24-13-25-30)29(2)21-12-11-20-26-27-22(31(20)28-21)18-5-3-4-6-19(18)23/h3-15H,1-2H3.
What are the key properties of 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 414.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133426237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).