4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol

C17H18F3N5O — CID 68500430

IUPAC4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol
SMILESOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)16-22-21-14-5-6-15(23-25(14)16)24-9-7-12(8-10-24)11-1-3-13(26)4-2-11/h1-4,12,26H,5-10H2
InChIKeyCTWZLPBDZUVIKL-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.99
Rot. Bonds1

About 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol

4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol (PubChem CID 68500430) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol
PubChem CID68500430
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol
SMILESOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)16-22-21-14-5-6-15(23-25(14)16)24-9-7-12(8-10-24)11-1-3-13(26)4-2-11/h1-4,12,26H,5-10H2
InChIKeyCTWZLPBDZUVIKL-UHFFFAOYSA-N
XLogP2.99
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
The IUPAC name of 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol (CID 68500430) is 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol is Oc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
The InChIKey is CTWZLPBDZUVIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)16-22-21-14-5-6-15(23-25(14)16)24-9-7-12(8-10-24)11-1-3-13(26)4-2-11/h1-4,12,26H,5-10H2.
What are the key properties of 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol?
4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol has a molecular weight of 365.36 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenol is sourced from PubChem (CID 68500430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).