[1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol

C9H6F3N3O — CID 25242090

IUPAC[1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C9H6F3N3O/c10-6-1-2-7(9(12)8(6)11)15-3-5(4-16)13-14-15/h1-3,16H,4H2
InChIKeyPUXIJVORKOPJQD-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.18
Rot. Bonds2

About [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol

[1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol (PubChem CID 25242090) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol
PubChem CID25242090
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name[1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol
SMILESOCc1cn(-c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C9H6F3N3O/c10-6-1-2-7(9(12)8(6)11)15-3-5(4-16)13-14-15/h1-3,16H,4H2
InChIKeyPUXIJVORKOPJQD-UHFFFAOYSA-N
XLogP1.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol?
The IUPAC name of [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol (CID 25242090) is [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol is OCc1cn(-c2ccc(F)c(F)c2F)nn1.
What is the InChIKey of [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol?
The InChIKey is PUXIJVORKOPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-6-1-2-7(9(12)8(6)11)15-3-5(4-16)13-14-15/h1-3,16H,4H2.
What are the key properties of [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol?
[1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol has a molecular weight of 229.16 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3,4-trifluorophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 25242090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).