6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C17H18F4N6 — CID 46893453

IUPAC6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C17H18F4N6/c18-13-3-1-12(2-4-13)11-25-7-9-26(10-8-25)15-6-5-14-22-23-16(17(19,20)21)27(14)24-15/h1-4H,5-11H2
InChIKeyINIIDTFMHZRHDG-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.36
Rot. Bonds2

About 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46893453) has the molecular formula C17H18F4N6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID46893453
Molecular FormulaC17H18F4N6
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C17H18F4N6/c18-13-3-1-12(2-4-13)11-25-7-9-26(10-8-25)15-6-5-14-22-23-16(17(19,20)21)27(14)24-15/h1-4H,5-11H2
InChIKeyINIIDTFMHZRHDG-UHFFFAOYSA-N
XLogP2.36
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 46893453) is 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is INIIDTFMHZRHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N6/c18-13-3-1-12(2-4-13)11-25-7-9-26(10-8-25)15-6-5-14-22-23-16(17(19,20)21)27(14)24-15/h1-4H,5-11H2.
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 382.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46893453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).