5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile

C13H9F3N4O — CID 122479636

IUPAC5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC/C=C/C(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)5-2-6-21-10-4-1-3-9(7-10)12-11(8-17)18-20-19-12/h1-5,7H,6H2,(H,18,19,20)/b5-2+
InChIKeyYAMFVMDYZDMOSS-GORDUTHDSA-N
MW294.24 g/mol
LogP2.84
Rot. Bonds4

About 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479636) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479636
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC/C=C/C(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)5-2-6-21-10-4-1-3-9(7-10)12-11(8-17)18-20-19-12/h1-5,7H,6H2,(H,18,19,20)/b5-2+
InChIKeyYAMFVMDYZDMOSS-GORDUTHDSA-N
XLogP2.84
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479636) is 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OC/C=C/C(F)(F)F)c1.
What is the InChIKey of 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YAMFVMDYZDMOSS-GORDUTHDSA-N. The full InChI is InChI=1S/C13H9F3N4O/c14-13(15,16)5-2-6-21-10-4-1-3-9(7-10)12-11(8-17)18-20-19-12/h1-5,7H,6H2,(H,18,19,20)/b5-2+.
What are the key properties of 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 294.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).