2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile

C20H12F3N5 — CID 89479823

IUPAC2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile
SMILESN#CC(c1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H12F3N5/c21-20(22,23)19-26-25-18-11-10-17(27-28(18)19)16(12-24)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-11,16H
InChIKeyXRYPYVPQXNTEPS-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.47
Rot. Bonds3

About 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile

2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile (PubChem CID 89479823) has the molecular formula C20H12F3N5 and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile
PubChem CID89479823
Molecular FormulaC20H12F3N5
Molecular Weight379.35 g/mol
Exact Mass379.10
IUPAC Name2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile
SMILESN#CC(c1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H12F3N5/c21-20(22,23)19-26-25-18-11-10-17(27-28(18)19)16(12-24)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-11,16H
InChIKeyXRYPYVPQXNTEPS-UHFFFAOYSA-N
XLogP4.47
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile?
The IUPAC name of 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile (CID 89479823) is 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile.
What is the SMILES notation for 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile?
The canonical SMILES for 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile is N#CC(c1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile?
The InChIKey is XRYPYVPQXNTEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5/c21-20(22,23)19-26-25-18-11-10-17(27-28(18)19)16(12-24)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-11,16H.
What are the key properties of 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile?
2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile has a molecular weight of 379.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile is sourced from PubChem (CID 89479823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).