3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H18F2N4O — CID 157179551

IUPAC3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOC(C)(C)c1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cc1
InChIInChI=1S/C17H18F2N4O/c1-16(2,24-4)12-7-5-11(6-8-12)13-9-10-14-20-21-15(17(3,18)19)23(14)22-13/h5-10H,1-4H3
InChIKeyKLEUSLUOPUSLNK-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.78
Rot. Bonds4

About 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 157179551) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID157179551
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOC(C)(C)c1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cc1
InChIInChI=1S/C17H18F2N4O/c1-16(2,24-4)12-7-5-11(6-8-12)13-9-10-14-20-21-15(17(3,18)19)23(14)22-13/h5-10H,1-4H3
InChIKeyKLEUSLUOPUSLNK-UHFFFAOYSA-N
XLogP3.78
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 157179551) is 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COC(C)(C)c1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cc1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KLEUSLUOPUSLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-16(2,24-4)12-7-5-11(6-8-12)13-9-10-14-20-21-15(17(3,18)19)23(14)22-13/h5-10H,1-4H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 332.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 157179551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).