6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C20H22FN7O — CID 50902053

IUPAC6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES[2H]C([2H])(Oc1nn2c(-c3ccccc3F)nnc2cc1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1ncnn1CC
InChIInChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3/i2D3,3D3,4D3,11D2
InChIKeyQKIWQBLNTSQOLY-WEYDCFFSSA-N
MW406.51 g/mol
LogP3.42
Rot. Bonds5

About 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 50902053) has the molecular formula C20H22FN7O and a molecular weight of 406.51 g/mol. Its IUPAC name is 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID50902053
Molecular FormulaC20H22FN7O
Molecular Weight406.51 g/mol
Exact Mass406.26
IUPAC Name6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES[2H]C([2H])(Oc1nn2c(-c3ccccc3F)nnc2cc1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1ncnn1CC
InChIInChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3/i2D3,3D3,4D3,11D2
InChIKeyQKIWQBLNTSQOLY-WEYDCFFSSA-N
XLogP3.42
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

7-(1,1-Dimethylethyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-1,2,4-triazolo(4,3-b)pyridazine
CID 9908684
Mrk-409
CID 22609888
3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-1,2,4-triazolo(4,3-b)pyridazine
CID 9908880
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
TP-13
CID 9799023
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenylpyrazolo[1,5-d][1,2,4]triazine
CID 9865768
3,7-bis(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9888315
7-(2-fluorophenyl)-3-(3-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9909977
6-[(2-Methyl-1,2,4-triazol-3-yl)methoxy]-3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 11574515
7-Tert-butyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 11631938
7-Cyclopentyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 11675202

Frequently Asked Questions

What is the IUPAC name of 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 50902053) is 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine is [2H]C([2H])(Oc1nn2c(-c3ccccc3F)nnc2cc1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1ncnn1CC.
What is the InChIKey of 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QKIWQBLNTSQOLY-WEYDCFFSSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3/i2D3,3D3,4D3,11D2.
What are the key properties of 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 406.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dideuterio-(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 50902053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).