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

C16H14ClF3N6 — CID 1252245

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4cccc(Cl)c4)CC3)nn12
InChIInChI=1S/C16H14ClF3N6/c17-11-2-1-3-12(10-11)24-6-8-25(9-7-24)14-5-4-13-21-22-15(16(18,19)20)26(13)23-14/h1-5,10H,6-9H2
InChIKeyWAQHEIKAZDKEBY-UHFFFAOYSA-N
MW382.78 g/mol
LogP3.12
Rot. Bonds2

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

6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 1252245) has the molecular formula C16H14ClF3N6 and a molecular weight of 382.78 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID1252245
Molecular FormulaC16H14ClF3N6
Molecular Weight382.78 g/mol
Exact Mass382.09
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4cccc(Cl)c4)CC3)nn12
InChIInChI=1S/C16H14ClF3N6/c17-11-2-1-3-12(10-11)24-6-8-25(9-7-24)14-5-4-13-21-22-15(16(18,19)20)26(13)23-14/h1-5,10H,6-9H2
InChIKeyWAQHEIKAZDKEBY-UHFFFAOYSA-N
XLogP3.12
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17417962
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 29136402
4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid
CID 67340981
4-(4-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 155980437
3-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308225
6-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 146074588
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 36940222
6-[4-(2,3-dimethylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 163348814
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35902552
N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55897049
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487
6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340876

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 1252245) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(c4cccc(Cl)c4)CC3)nn12.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WAQHEIKAZDKEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6/c17-11-2-1-3-12(10-11)24-6-8-25(9-7-24)14-5-4-13-21-22-15(16(18,19)20)26(13)23-14/h1-5,10H,6-9H2.
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 382.78 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 1252245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).