1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole

C18H16F3N3O — CID 53324497

IUPAC1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(OC(CCn2cncn2)c2ccccc2)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15-6-8-16(9-7-15)25-17(14-4-2-1-3-5-14)10-11-24-13-22-12-23-24/h1-9,12-13,17H,10-11H2
InChIKeyNFQRRWAZNKEPEE-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.51
Rot. Bonds6

About 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole

1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole (PubChem CID 53324497) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
PubChem CID53324497
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(OC(CCn2cncn2)c2ccccc2)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15-6-8-16(9-7-15)25-17(14-4-2-1-3-5-14)10-11-24-13-22-12-23-24/h1-9,12-13,17H,10-11H2
InChIKeyNFQRRWAZNKEPEE-UHFFFAOYSA-N
XLogP4.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole (CID 53324497) is 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole is FC(F)(F)c1ccc(OC(CCn2cncn2)c2ccccc2)cc1.
What is the InChIKey of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
The InChIKey is NFQRRWAZNKEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)15-6-8-16(9-7-15)25-17(14-4-2-1-3-5-14)10-11-24-13-22-12-23-24/h1-9,12-13,17H,10-11H2.
What are the key properties of 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole has a molecular weight of 347.34 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole is sourced from PubChem (CID 53324497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).