ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol

C19H20F3N5O — CID 90799704

IUPACethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol
SMILESCC.Oc1ccc(C2=CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C17H14F3N5O.C2H6/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;1-2/h1-7,26H,8-10H2;1-2H3
InChIKeyOQQWVSWSBPLMRX-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.17
Rot. Bonds2

About ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol

ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol (PubChem CID 90799704) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol.

Molecular Properties

Compound Nameethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol
PubChem CID90799704
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Nameethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol
SMILESCC.Oc1ccc(C2=CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C17H14F3N5O.C2H6/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;1-2/h1-7,26H,8-10H2;1-2H3
InChIKeyOQQWVSWSBPLMRX-UHFFFAOYSA-N
XLogP4.17
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol with MolForge

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Related Compounds

Phtpp
CID 11201035
4-((6-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)phenol
CID 24901696
Phenol, 4-(6-(1-pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-
CID 3071213
4,4'-(5,7-Bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2,3-diyl)diphenol
CID 135457889
4-(4-Fluorophenyl)-1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 44125832
Phenol, 4-(6-(bis(2-methoxyethyl)amino)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-
CID 3087236
4-[3-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
CID 135409570
4-((6-Phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)phenol
CID 24901698
4-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 57691336
4-(3-Methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenol
CID 1859733
4-[[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol
CID 45267801
3-[5-Amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol
CID 162672722

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol?
The IUPAC name of ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol (CID 90799704) is ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol.
What is the SMILES notation for ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol?
The canonical SMILES for ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol is CC.Oc1ccc(C2=CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol?
The InChIKey is OQQWVSWSBPLMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O.C2H6/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;1-2/h1-7,26H,8-10H2;1-2H3.
What are the key properties of ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol?
ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol has a molecular weight of 391.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,6-dihydro-2H-pyridin-4-yl]phenol is sourced from PubChem (CID 90799704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).