6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H16ClF3N6 — CID 17417962

IUPAC6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)nn12
InChIInChI=1S/C17H16ClF3N6/c18-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)15-5-4-14-22-23-16(17(19,20)21)27(14)24-15/h1-5,10H,6-9,11H2
InChIKeyFFENMDOFXQBPTQ-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.12
Rot. Bonds3

About 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 17417962) has the molecular formula C17H16ClF3N6 and a molecular weight of 396.80 g/mol. Its IUPAC name is 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID17417962
Molecular FormulaC17H16ClF3N6
Molecular Weight396.80 g/mol
Exact Mass396.11
IUPAC Name6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)nn12
InChIInChI=1S/C17H16ClF3N6/c18-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)15-5-4-14-22-23-16(17(19,20)21)27(14)24-15/h1-5,10H,6-9,11H2
InChIKeyFFENMDOFXQBPTQ-UHFFFAOYSA-N
XLogP3.12
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
CID 67340657
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 1252245
6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340876
6-[4-(furan-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341177
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35869342
6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67339923
6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35905340
6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35903039
(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 36907968
6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341355
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35902552
6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 138989106

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 17417962) is 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(Cc4cccc(Cl)c4)CC3)nn12.
What is the InChIKey of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FFENMDOFXQBPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6/c18-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)15-5-4-14-22-23-16(17(19,20)21)27(14)24-15/h1-5,10H,6-9,11H2.
What are the key properties of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 396.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 17417962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).