3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol

C15H10F3N3O3 — CID 11493772

IUPAC3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol
SMILESCOc1cc(-c2cn(-c3c(O)c(F)cc(F)c3F)nn2)ccc1O
InChIInChI=1S/C15H10F3N3O3/c1-24-12-4-7(2-3-11(12)22)10-6-21(20-19-10)14-13(18)8(16)5-9(17)15(14)23/h2-6,22-23H,1H3
InChIKeyKOMVTTKNKHEWQE-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.77
Rot. Bonds3

About 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol

3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol (PubChem CID 11493772) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol.

Molecular Properties

Compound Name3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol
PubChem CID11493772
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol
SMILESCOc1cc(-c2cn(-c3c(O)c(F)cc(F)c3F)nn2)ccc1O
InChIInChI=1S/C15H10F3N3O3/c1-24-12-4-7(2-3-11(12)22)10-6-21(20-19-10)14-13(18)8(16)5-9(17)15(14)23/h2-6,22-23H,1H3
InChIKeyKOMVTTKNKHEWQE-UHFFFAOYSA-N
XLogP2.77
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol?
The IUPAC name of 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol (CID 11493772) is 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol.
What is the SMILES notation for 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol?
The canonical SMILES for 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol is COc1cc(-c2cn(-c3c(O)c(F)cc(F)c3F)nn2)ccc1O.
What is the InChIKey of 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol?
The InChIKey is KOMVTTKNKHEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c1-24-12-4-7(2-3-11(12)22)10-6-21(20-19-10)14-13(18)8(16)5-9(17)15(14)23/h2-6,22-23H,1H3.
What are the key properties of 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol?
3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol has a molecular weight of 337.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol is sourced from PubChem (CID 11493772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).