5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine

C18H15F3N4O — CID 170147911

IUPAC5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(OC/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)14-7-1-4-12(10-14)5-3-9-26-15-8-2-6-13(11-15)16-17(22)24-25-23-16/h1-8,10-11H,9H2,(H3,22,23,24,25)/b5-3+
InChIKeyLGYVLLMRJKQQIJ-HWKANZROSA-N
MW360.34 g/mol
LogP4.16
Rot. Bonds5

About 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine

5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine (PubChem CID 170147911) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine
PubChem CID170147911
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(OC/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)14-7-1-4-12(10-14)5-3-9-26-15-8-2-6-13(11-15)16-17(22)24-25-23-16/h1-8,10-11H,9H2,(H3,22,23,24,25)/b5-3+
InChIKeyLGYVLLMRJKQQIJ-HWKANZROSA-N
XLogP4.16
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine?
The IUPAC name of 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine (CID 170147911) is 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine is Nc1n[nH]nc1-c1cccc(OC/C=C/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine?
The InChIKey is LGYVLLMRJKQQIJ-HWKANZROSA-N. The full InChI is InChI=1S/C18H15F3N4O/c19-18(20,21)14-7-1-4-12(10-14)5-3-9-26-15-8-2-6-13(11-15)16-17(22)24-25-23-16/h1-8,10-11H,9H2,(H3,22,23,24,25)/b5-3+.
What are the key properties of 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine?
5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine has a molecular weight of 360.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170147911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).