4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol

C15H10F3N3O — CID 122501631

IUPAC4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol
SMILESOc1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)13-4-2-1-3-12(13)14-9-21(20-19-14)10-5-7-11(22)8-6-10/h1-9,22H
InChIKeyAMHVKUXXBTYRJK-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.66
Rot. Bonds2

About 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol

4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol (PubChem CID 122501631) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol
PubChem CID122501631
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol
SMILESOc1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)13-4-2-1-3-12(13)14-9-21(20-19-14)10-5-7-11(22)8-6-10/h1-9,22H
InChIKeyAMHVKUXXBTYRJK-UHFFFAOYSA-N
XLogP3.66
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
The IUPAC name of 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol (CID 122501631) is 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol.
What is the SMILES notation for 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
The canonical SMILES for 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol is Oc1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1.
What is the InChIKey of 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
The InChIKey is AMHVKUXXBTYRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)13-4-2-1-3-12(13)14-9-21(20-19-14)10-5-7-11(22)8-6-10/h1-9,22H.
What are the key properties of 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol has a molecular weight of 305.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]phenol is sourced from PubChem (CID 122501631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).