4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol

C16H14FN3O2 — CID 90468292

IUPAC4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol
SMILESOc1ccc(Cc2cn(Cc3ccccc3F)nn2)cc1O
InChIInChI=1S/C16H14FN3O2/c17-14-4-2-1-3-12(14)9-20-10-13(18-19-20)7-11-5-6-15(21)16(22)8-11/h1-6,8,10,21-22H,7,9H2
InChIKeySOXQOHYTSKPYEK-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.47
Rot. Bonds4

About 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol

4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol (PubChem CID 90468292) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol
PubChem CID90468292
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol
SMILESOc1ccc(Cc2cn(Cc3ccccc3F)nn2)cc1O
InChIInChI=1S/C16H14FN3O2/c17-14-4-2-1-3-12(14)9-20-10-13(18-19-20)7-11-5-6-15(21)16(22)8-11/h1-6,8,10,21-22H,7,9H2
InChIKeySOXQOHYTSKPYEK-UHFFFAOYSA-N
XLogP2.47
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol (CID 90468292) is 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol is Oc1ccc(Cc2cn(Cc3ccccc3F)nn2)cc1O.
What is the InChIKey of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol?
The InChIKey is SOXQOHYTSKPYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c17-14-4-2-1-3-12(14)9-20-10-13(18-19-20)7-11-5-6-15(21)16(22)8-11/h1-6,8,10,21-22H,7,9H2.
What are the key properties of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol?
4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol has a molecular weight of 299.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 90468292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).