4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol

C15H11F3N4O — CID 135741297

IUPAC4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)10-2-1-3-11(8-10)19-14-20-13(21-22-14)9-4-6-12(23)7-5-9/h1-8,23H,(H2,19,20,21,22)
InChIKeyLCMJKGUSNHOMHL-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.94
Rot. Bonds3

About 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol

4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135741297) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135741297
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)10-2-1-3-11(8-10)19-14-20-13(21-22-14)9-4-6-12(23)7-5-9/h1-8,23H,(H2,19,20,21,22)
InChIKeyLCMJKGUSNHOMHL-UHFFFAOYSA-N
XLogP3.94
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (CID 135741297) is 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is Oc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)cc1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is LCMJKGUSNHOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)10-2-1-3-11(8-10)19-14-20-13(21-22-14)9-4-6-12(23)7-5-9/h1-8,23H,(H2,19,20,21,22).
What are the key properties of 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 320.27 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135741297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).