5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol

C10H8F4N4O — CID 159666448

IUPAC5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1O
InChIInChI=1S/C10H8F4N4O/c1-4-2-5(11)6(3-7(4)19)18-9(15)16-8(17-18)10(12,13)14/h2-3,19H,1H3,(H2,15,16,17)
InChIKeyXAGRNRWZEGFMPJ-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.02
Rot. Bonds1

About 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol (PubChem CID 159666448) has the molecular formula C10H8F4N4O and a molecular weight of 276.19 g/mol. Its IUPAC name is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol.

Molecular Properties

Compound Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol
PubChem CID159666448
Molecular FormulaC10H8F4N4O
Molecular Weight276.19 g/mol
Exact Mass276.06
IUPAC Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol
SMILESCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1O
InChIInChI=1S/C10H8F4N4O/c1-4-2-5(11)6(3-7(4)19)18-9(15)16-8(17-18)10(12,13)14/h2-3,19H,1H3,(H2,15,16,17)
InChIKeyXAGRNRWZEGFMPJ-UHFFFAOYSA-N
XLogP2.02
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol?
The IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol (CID 159666448) is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol.
What is the SMILES notation for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol?
The canonical SMILES for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol is Cc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1O.
What is the InChIKey of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol?
The InChIKey is XAGRNRWZEGFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N4O/c1-4-2-5(11)6(3-7(4)19)18-9(15)16-8(17-18)10(12,13)14/h2-3,19H,1H3,(H2,15,16,17).
What are the key properties of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol?
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol has a molecular weight of 276.19 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol is sourced from PubChem (CID 159666448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).