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

C12H12F3N3O — CID 2200019

IUPAC1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-3-1-4-11(7-10)19-6-2-5-18-9-16-8-17-18/h1,3-4,7-9H,2,5-6H2
InChIKeyDTALZHCNOJGCKN-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.77
Rot. Bonds5

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

1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole (PubChem CID 2200019) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
PubChem CID2200019
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-3-1-4-11(7-10)19-6-2-5-18-9-16-8-17-18/h1,3-4,7-9H,2,5-6H2
InChIKeyDTALZHCNOJGCKN-UHFFFAOYSA-N
XLogP2.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole (CID 2200019) is 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole is FC(F)(F)c1cccc(OCCCn2cncn2)c1.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
The InChIKey is DTALZHCNOJGCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)10-3-1-4-11(7-10)19-6-2-5-18-9-16-8-17-18/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole?
1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole has a molecular weight of 271.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,4-triazole is sourced from PubChem (CID 2200019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).