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

C17H18F3N5O2 — CID 167147791

IUPAC6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESOOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C17H18F3N5O2/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(27-26)4-2-11/h1-4,12,26H,5-10H2
InChIKeyBKYMBKMEDAKFDW-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.14
Rot. Bonds2

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

6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 167147791) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID167147791
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESOOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C17H18F3N5O2/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(27-26)4-2-11/h1-4,12,26H,5-10H2
InChIKeyBKYMBKMEDAKFDW-UHFFFAOYSA-N
XLogP3.14
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 167147791) is 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is OOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BKYMBKMEDAKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/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(27-26)4-2-11/h1-4,12,26H,5-10H2.
What are the key properties of 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 381.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-hydroperoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 167147791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).