3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile

C17H14F3N5 — CID 123971983

IUPAC3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile
SMILES[H]/N=N/C(C#N)C(N)c1cccc(/C=C/c2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F3N5/c18-17(19,20)14-7-12(9-24-10-14)5-4-11-2-1-3-13(6-11)16(22)15(8-21)25-23/h1-7,9-10,15-16,23H,22H2/b5-4+,25-23+
InChIKeyGNKWKDMATWCDSA-FLBRJLFASA-N
MW345.33 g/mol
LogP4.19
Rot. Bonds5

About 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile

3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile (PubChem CID 123971983) has the molecular formula C17H14F3N5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile
PubChem CID123971983
Molecular FormulaC17H14F3N5
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile
SMILES[H]/N=N/C(C#N)C(N)c1cccc(/C=C/c2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F3N5/c18-17(19,20)14-7-12(9-24-10-14)5-4-11-2-1-3-13(6-11)16(22)15(8-21)25-23/h1-7,9-10,15-16,23H,22H2/b5-4+,25-23+
InChIKeyGNKWKDMATWCDSA-FLBRJLFASA-N
XLogP4.19
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile?
The IUPAC name of 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile (CID 123971983) is 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile.
What is the SMILES notation for 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile?
The canonical SMILES for 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile is [H]/N=N/C(C#N)C(N)c1cccc(/C=C/c2cncc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile?
The InChIKey is GNKWKDMATWCDSA-FLBRJLFASA-N. The full InChI is InChI=1S/C17H14F3N5/c18-17(19,20)14-7-12(9-24-10-14)5-4-11-2-1-3-13(6-11)16(22)15(8-21)25-23/h1-7,9-10,15-16,23H,22H2/b5-4+,25-23+.
What are the key properties of 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile?
3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile has a molecular weight of 345.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-diazenyl-3-[3-[(E)-2-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]phenyl]propanenitrile is sourced from PubChem (CID 123971983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).