3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile

C21H15F2N5O — CID 130184459

IUPAC3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESCc1cc(OC(C)(F)F)ccc1-c1ccc2nnc(-c3cccc(C#N)c3)n2n1
InChIInChI=1S/C21H15F2N5O/c1-13-10-16(29-21(2,22)23)6-7-17(13)18-8-9-19-25-26-20(28(19)27-18)15-5-3-4-14(11-15)12-24/h3-11H,1-2H3
InChIKeyUUSZPKCVJCJHQY-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.63
Rot. Bonds4

About 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile

3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (PubChem CID 130184459) has the molecular formula C21H15F2N5O and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
PubChem CID130184459
Molecular FormulaC21H15F2N5O
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESCc1cc(OC(C)(F)F)ccc1-c1ccc2nnc(-c3cccc(C#N)c3)n2n1
InChIInChI=1S/C21H15F2N5O/c1-13-10-16(29-21(2,22)23)6-7-17(13)18-8-9-19-25-26-20(28(19)27-18)15-5-3-4-14(11-15)12-24/h3-11H,1-2H3
InChIKeyUUSZPKCVJCJHQY-UHFFFAOYSA-N
XLogP4.63
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (CID 130184459) is 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is Cc1cc(OC(C)(F)F)ccc1-c1ccc2nnc(-c3cccc(C#N)c3)n2n1.
What is the InChIKey of 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The InChIKey is UUSZPKCVJCJHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O/c1-13-10-16(29-21(2,22)23)6-7-17(13)18-8-9-19-25-26-20(28(19)27-18)15-5-3-4-14(11-15)12-24/h3-11H,1-2H3.
What are the key properties of 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile has a molecular weight of 391.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 130184459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).