2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C22H18F3N5O — CID 4057194

IUPAC2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1C(F)(F)F)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)19-9-5-4-6-16(19)14-17(15-26)20-27-28-21(29-10-12-31-13-11-29)30(20)18-7-2-1-3-8-18/h1-9,14H,10-13H2
InChIKeyPNBHDOLXVFXNJC-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.19
Rot. Bonds4

About 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 4057194) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID4057194
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1C(F)(F)F)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)19-9-5-4-6-16(19)14-17(15-26)20-27-28-21(29-10-12-31-13-11-29)30(20)18-7-2-1-3-8-18/h1-9,14H,10-13H2
InChIKeyPNBHDOLXVFXNJC-UHFFFAOYSA-N
XLogP4.19
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 4057194) is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1C(F)(F)F)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is PNBHDOLXVFXNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)19-9-5-4-6-16(19)14-17(15-26)20-27-28-21(29-10-12-31-13-11-29)30(20)18-7-2-1-3-8-18/h1-9,14H,10-13H2.
What are the key properties of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 425.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 4057194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).