2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride

C21H26ClN9O — CID 156699190

IUPAC2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-n5cnnc5)cc4O)nnc32)CC(C)(C)N1.Cl
InChIInChI=1S/C21H25N9O.ClH/c1-20(2)9-14(10-21(3,4)27-20)30-19-17(25-28-30)8-16(24-26-19)15-6-5-13(7-18(15)31)29-11-22-23-12-29;/h5-8,11-12,14,27,31H,9-10H2,1-4H3;1H
InChIKeyRLQXGXPLOZXICW-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.08
Rot. Bonds3

About 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride

2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride (PubChem CID 156699190) has the molecular formula C21H26ClN9O and a molecular weight of 455.95 g/mol. Its IUPAC name is 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride
PubChem CID156699190
Molecular FormulaC21H26ClN9O
Molecular Weight455.95 g/mol
Exact Mass455.19
IUPAC Name2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-n5cnnc5)cc4O)nnc32)CC(C)(C)N1.Cl
InChIInChI=1S/C21H25N9O.ClH/c1-20(2)9-14(10-21(3,4)27-20)30-19-17(25-28-30)8-16(24-26-19)15-6-5-13(7-18(15)31)29-11-22-23-12-29;/h5-8,11-12,14,27,31H,9-10H2,1-4H3;1H
InChIKeyRLQXGXPLOZXICW-UHFFFAOYSA-N
XLogP3.08
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(4-methylimidazol-1-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;dihydrochloride
CID 156699204
4-[3-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1H-pyridin-2-one
CID 156699262
4-[3-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-1H-pyrimidin-6-one;hydrochloride
CID 156699230
5-(1H-imidazol-2-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699351
4-fluoro-5-(4-hydroxyphenyl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699206
6-[3-hydroxy-4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenyl]-3H-pyridin-4-one
CID 159988767
(3E)-3-hydroxyimino-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-1,2-dihydroinden-5-ol
CID 156699115
5-(1-ethyl-5-fluoropyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156699125
5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
CID 156699173
2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenol
CID 156699127
5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
CID 156699341
6-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;hydrochloride
CID 156699155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride?
The IUPAC name of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride (CID 156699190) is 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride.
What is the SMILES notation for 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride?
The canonical SMILES for 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride is CC1(C)CC(n2nnc3cc(-c4ccc(-n5cnnc5)cc4O)nnc32)CC(C)(C)N1.Cl.
What is the InChIKey of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride?
The InChIKey is RLQXGXPLOZXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O.ClH/c1-20(2)9-14(10-21(3,4)27-20)30-19-17(25-28-30)8-16(24-26-19)15-6-5-13(7-18(15)31)29-11-22-23-12-29;/h5-8,11-12,14,27,31H,9-10H2,1-4H3;1H.
What are the key properties of 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride?
2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride has a molecular weight of 455.95 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol;hydrochloride is sourced from PubChem (CID 156699190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).