(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol

C15H21F3N6O — CID 133486253

IUPAC(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol
SMILESCc1c(N2CCN(C[C@@H](C)O)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C15H21F3N6O/c1-9(25)8-22-4-6-23(7-5-22)13-11(3)10(2)12-19-20-14(15(16,17)18)24(12)21-13/h9,25H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyBILHRWMKMIBMMQ-SECBINFHSA-N
MW358.37 g/mol
LogP1.26
Rot. Bonds3

About (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol

(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol (PubChem CID 133486253) has the molecular formula C15H21F3N6O and a molecular weight of 358.37 g/mol. Its IUPAC name is (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol
PubChem CID133486253
Molecular FormulaC15H21F3N6O
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC Name(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol
SMILESCc1c(N2CCN(C[C@@H](C)O)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C15H21F3N6O/c1-9(25)8-22-4-6-23(7-5-22)13-11(3)10(2)12-19-20-14(15(16,17)18)24(12)21-13/h9,25H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyBILHRWMKMIBMMQ-SECBINFHSA-N
XLogP1.26
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 133367770
5-[[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 133388201
1-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N,4-trimethylpiperidin-4-amine
CID 138019024
7,8-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133458574
[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-(furan-3-yl)methanone
CID 133388189
7,8-dimethyl-6-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367639
7,8-dimethyl-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133367953
6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 131961481
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate
CID 97157892
7,8-dimethyl-6-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 154863600

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol (CID 133486253) is (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol is Cc1c(N2CCN(C[C@@H](C)O)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is BILHRWMKMIBMMQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H21F3N6O/c1-9(25)8-22-4-6-23(7-5-22)13-11(3)10(2)12-19-20-14(15(16,17)18)24(12)21-13/h9,25H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol?
(2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 358.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 133486253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).