4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol

C17H16F3N5O2 — CID 66788703

IUPAC4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
SMILESOc1ccc(C2(O)CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)15-22-21-13-5-6-14(23-25(13)15)24-9-7-16(27,8-10-24)11-1-3-12(26)4-2-11/h1-6,26-27H,7-10H2
InChIKeyGQWCQUYLSMAECK-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.34
Rot. Bonds2

About 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol

4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol (PubChem CID 66788703) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
PubChem CID66788703
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
SMILESOc1ccc(C2(O)CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)15-22-21-13-5-6-14(23-25(13)15)24-9-7-16(27,8-10-24)11-1-3-12(26)4-2-11/h1-6,26-27H,7-10H2
InChIKeyGQWCQUYLSMAECK-UHFFFAOYSA-N
XLogP2.34
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
The IUPAC name of 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol (CID 66788703) is 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol.
What is the SMILES notation for 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
The canonical SMILES for 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol is Oc1ccc(C2(O)CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
The InChIKey is GQWCQUYLSMAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c18-17(19,20)15-22-21-13-5-6-14(23-25(13)15)24-9-7-16(27,8-10-24)11-1-3-12(26)4-2-11/h1-6,26-27H,7-10H2.
What are the key properties of 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol has a molecular weight of 379.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol is sourced from PubChem (CID 66788703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).