1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol

C11H10F3N3O — CID 113482617

IUPAC1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(-c2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C11H10F3N3O/c1-2-11(18)9-5-17(16-15-9)10-4-7(13)6(12)3-8(10)14/h3-5,11,18H,2H2,1H3
InChIKeyZUYILWPMTRNZKG-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.13
Rot. Bonds3

About 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol

1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol (PubChem CID 113482617) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol
PubChem CID113482617
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(-c2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C11H10F3N3O/c1-2-11(18)9-5-17(16-15-9)10-4-7(13)6(12)3-8(10)14/h3-5,11,18H,2H2,1H3
InChIKeyZUYILWPMTRNZKG-UHFFFAOYSA-N
XLogP2.13
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol (CID 113482617) is 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol is CCC(O)c1cn(-c2cc(F)c(F)cc2F)nn1.
What is the InChIKey of 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol?
The InChIKey is ZUYILWPMTRNZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-2-11(18)9-5-17(16-15-9)10-4-7(13)6(12)3-8(10)14/h3-5,11,18H,2H2,1H3.
What are the key properties of 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol?
1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol has a molecular weight of 257.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,5-trifluorophenyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 113482617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).