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

C18H18F3N5 — CID 133291892

IUPAC6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccccc1C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C18H18F3N5/c1-12-4-2-3-5-14(12)13-8-10-25(11-9-13)16-7-6-15-22-23-17(18(19,20)21)26(15)24-16/h2-7,13H,8-11H2,1H3
InChIKeyXLNAHHZMIHBIBW-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.84
Rot. Bonds2

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

6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133291892) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133291892
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC Name6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccccc1C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C18H18F3N5/c1-12-4-2-3-5-14(12)13-8-10-25(11-9-13)16-7-6-15-22-23-17(18(19,20)21)26(15)24-16/h2-7,13H,8-11H2,1H3
InChIKeyXLNAHHZMIHBIBW-UHFFFAOYSA-N
XLogP3.84
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133291892) is 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccccc1C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XLNAHHZMIHBIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5/c1-12-4-2-3-5-14(12)13-8-10-25(11-9-13)16-7-6-15-22-23-17(18(19,20)21)26(15)24-16/h2-7,13H,8-11H2,1H3.
What are the key properties of 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 361.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133291892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).