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

C15H10F4N4O — CID 15957285

IUPAC3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
SMILESCOc1ccc(F)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C15H10F4N4O/c1-24-8-2-3-12(16)9(6-8)13-21-14(23-22-13)10-7-20-5-4-11(10)15(17,18)19/h2-7H,1H3,(H,21,22,23)
InChIKeyVYWHYTKAPZXPFQ-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.70
Rot. Bonds3

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

3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine (PubChem CID 15957285) has the molecular formula C15H10F4N4O and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
PubChem CID15957285
Molecular FormulaC15H10F4N4O
Molecular Weight338.26 g/mol
Exact Mass338.08
IUPAC Name3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
SMILESCOc1ccc(F)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C15H10F4N4O/c1-24-8-2-3-12(16)9(6-8)13-21-14(23-22-13)10-7-20-5-4-11(10)15(17,18)19/h2-7H,1H3,(H,21,22,23)
InChIKeyVYWHYTKAPZXPFQ-UHFFFAOYSA-N
XLogP3.70
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine (CID 15957285) is 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine is COc1ccc(F)c(-c2nc(-c3cnccc3C(F)(F)F)n[nH]2)c1.
What is the InChIKey of 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is VYWHYTKAPZXPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O/c1-24-8-2-3-12(16)9(6-8)13-21-14(23-22-13)10-7-20-5-4-11(10)15(17,18)19/h2-7H,1H3,(H,21,22,23).
What are the key properties of 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 338.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).