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

C15H10F4N4O — CID 137315680

IUPAC4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(Nc3ccc(F)c(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C15H10F4N4O/c16-12-6-3-9(7-11(12)15(17,18)19)20-14-21-13(22-23-14)8-1-4-10(24)5-2-8/h1-7,24H,(H2,20,21,22,23)
InChIKeyZPNHZMBNONJKTB-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.08
Rot. Bonds3

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

4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 137315680) has the molecular formula C15H10F4N4O and a molecular weight of 338.26 g/mol. Its IUPAC name is 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID137315680
Molecular FormulaC15H10F4N4O
Molecular Weight338.26 g/mol
Exact Mass338.08
IUPAC Name4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(Nc3ccc(F)c(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C15H10F4N4O/c16-12-6-3-9(7-11(12)15(17,18)19)20-14-21-13(22-23-14)8-1-4-10(24)5-2-8/h1-7,24H,(H2,20,21,22,23)
InChIKeyZPNHZMBNONJKTB-UHFFFAOYSA-N
XLogP4.08
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (CID 137315680) is 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is Oc1ccc(-c2nc(Nc3ccc(F)c(C(F)(F)F)c3)n[nH]2)cc1.
What is the InChIKey of 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is ZPNHZMBNONJKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O/c16-12-6-3-9(7-11(12)15(17,18)19)20-14-21-13(22-23-14)8-1-4-10(24)5-2-8/h1-7,24H,(H2,20,21,22,23).
What are the key properties of 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 338.26 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 137315680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).