N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C23H18F3N7 — CID 133287773

About N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133287773) has the molecular formula C23H18F3N7 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 133287773
• Molecular Formula: C23H18F3N7
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: FC(F)(F)c1nnc2ccc(NCc3ccccc3-c3ccc(Cn4ccnc4)cc3)nn12
• InChI: InChI=1S/C23H18F3N7/c24-23(25,26)22-30-29-21-10-9-20(31-33(21)22)28-13-18-3-1-2-4-19(18)17-7-5-16(6-8-17)14-32-12-11-27-15-32/h1-12,15H,13-14H2,(H,28,31)
• InChIKey: WTUHPBOYGDKOKS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 72.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133287773) is N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCc3ccccc3-c3ccc(Cn4ccnc4)cc3)nn12.

What is the InChIKey of N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is WTUHPBOYGDKOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7/c24-23(25,26)22-30-29-21-10-9-20(31-33(21)22)28-13-18-3-1-2-4-19(18)17-7-5-16(6-8-17)14-32-12-11-27-15-32/h1-12,15H,13-14H2,(H,28,31).

What are the key properties of N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 449.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133287773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).