4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol

C15H13FN4O — CID 107694274

IUPAC4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
SMILESOc1ccc(F)cc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C15H13FN4O/c16-12-5-6-15(21)11(9-12)10-17-13-3-1-2-4-14(13)20-8-7-18-19-20/h1-9,17,21H,10H2
InChIKeyQYIYDDARMSDGLY-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.72
Rot. Bonds4

About 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol

4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol (PubChem CID 107694274) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
PubChem CID107694274
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
SMILESOc1ccc(F)cc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C15H13FN4O/c16-12-5-6-15(21)11(9-12)10-17-13-3-1-2-4-14(13)20-8-7-18-19-20/h1-9,17,21H,10H2
InChIKeyQYIYDDARMSDGLY-UHFFFAOYSA-N
XLogP2.72
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol (CID 107694274) is 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol is Oc1ccc(F)cc1CNc1ccccc1-n1ccnn1.
What is the InChIKey of 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
The InChIKey is QYIYDDARMSDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-12-5-6-15(21)11(9-12)10-17-13-3-1-2-4-14(13)20-8-7-18-19-20/h1-9,17,21H,10H2.
What are the key properties of 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol has a molecular weight of 284.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol is sourced from PubChem (CID 107694274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).