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

C20H12F4N4 — CID 15957226

IUPAC3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESFc1cc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)ccc1-c1ccccc1
InChIInChI=1S/C20H12F4N4/c21-17-10-13(6-7-14(17)12-4-2-1-3-5-12)18-26-19(28-27-18)15-11-25-9-8-16(15)20(22,23)24/h1-11H,(H,26,27,28)
InChIKeyTUDYPGUPMOSING-UHFFFAOYSA-N
MW384.34 g/mol
LogP5.36
Rot. Bonds3

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

3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (PubChem CID 15957226) has the molecular formula C20H12F4N4 and a molecular weight of 384.34 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
PubChem CID15957226
Molecular FormulaC20H12F4N4
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESFc1cc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)ccc1-c1ccccc1
InChIInChI=1S/C20H12F4N4/c21-17-10-13(6-7-14(17)12-4-2-1-3-5-12)18-26-19(28-27-18)15-11-25-9-8-16(15)20(22,23)24/h1-11H,(H,26,27,28)
InChIKeyTUDYPGUPMOSING-UHFFFAOYSA-N
XLogP5.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.34
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (CID 15957226) is 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is Fc1cc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)ccc1-c1ccccc1.
What is the InChIKey of 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is TUDYPGUPMOSING-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4/c21-17-10-13(6-7-14(17)12-4-2-1-3-5-12)18-26-19(28-27-18)15-11-25-9-8-16(15)20(22,23)24/h1-11H,(H,26,27,28).
What are the key properties of 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 384.34 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).