4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol

C15H13FN4O — CID 121263105

IUPAC4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
SMILESOc1ccc(Nc2n[nH]c(-c3cccc(CF)c3)n2)cc1
InChIInChI=1S/C15H13FN4O/c16-9-10-2-1-3-11(8-10)14-18-15(20-19-14)17-12-4-6-13(21)7-5-12/h1-8,21H,9H2,(H2,17,18,19,20)
InChIKeyDUKCGJSBIQPJEN-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.39
Rot. Bonds4

About 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol

4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol (PubChem CID 121263105) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
PubChem CID121263105
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
SMILESOc1ccc(Nc2n[nH]c(-c3cccc(CF)c3)n2)cc1
InChIInChI=1S/C15H13FN4O/c16-9-10-2-1-3-11(8-10)14-18-15(20-19-14)17-12-4-6-13(21)7-5-12/h1-8,21H,9H2,(H2,17,18,19,20)
InChIKeyDUKCGJSBIQPJEN-UHFFFAOYSA-N
XLogP3.39
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol?
The IUPAC name of 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol (CID 121263105) is 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol.
What is the SMILES notation for 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol?
The canonical SMILES for 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol is Oc1ccc(Nc2n[nH]c(-c3cccc(CF)c3)n2)cc1.
What is the InChIKey of 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol?
The InChIKey is DUKCGJSBIQPJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-9-10-2-1-3-11(8-10)14-18-15(20-19-14)17-12-4-6-13(21)7-5-12/h1-8,21H,9H2,(H2,17,18,19,20).
What are the key properties of 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol?
4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol has a molecular weight of 284.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol is sourced from PubChem (CID 121263105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).