6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H19F2N7O — CID 46186686

IUPAC6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES[2H]c1nc(COc2nn3c(-c4cc(F)ccc4F)nnc3cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])n(C)n1
InChIInChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3/i1D3,2D3,3D3,10D
InChIKeyBQDUNOMMYOKHEP-CGDOGRBOSA-N
MW409.47 g/mol
LogP3.07
Rot. Bonds4

About 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46186686) has the molecular formula C19H19F2N7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-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-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID46186686
Molecular FormulaC19H19F2N7O
Molecular Weight409.47 g/mol
Exact Mass409.22
IUPAC Name6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES[2H]c1nc(COc2nn3c(-c4cc(F)ccc4F)nnc3cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])n(C)n1
InChIInChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3/i1D3,2D3,3D3,10D
InChIKeyBQDUNOMMYOKHEP-CGDOGRBOSA-N
XLogP3.07
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-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-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 46186686) is 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-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-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-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-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine is [2H]c1nc(COc2nn3c(-c4cc(F)ccc4F)nnc3cc2C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])n(C)n1.
What is the InChIKey of 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BQDUNOMMYOKHEP-CGDOGRBOSA-N. The full InChI is InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3/i1D3,2D3,3D3,10D.
What are the key properties of 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-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 409.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-deuterio-2-methyl-1,2,4-triazol-3-yl)methoxy]-3-(2,5-difluorophenyl)-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 46186686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).