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

C15H11F3N4O — CID 15957235

IUPAC3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESCOc1cccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-23-10-4-2-3-9(7-10)13-20-14(22-21-13)11-8-19-6-5-12(11)15(16,17)18/h2-8H,1H3,(H,20,21,22)
InChIKeyKTYXQJGWVZBTAJ-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.56
Rot. Bonds3

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

3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (PubChem CID 15957235) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
PubChem CID15957235
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESCOc1cccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-23-10-4-2-3-9(7-10)13-20-14(22-21-13)11-8-19-6-5-12(11)15(16,17)18/h2-8H,1H3,(H,20,21,22)
InChIKeyKTYXQJGWVZBTAJ-UHFFFAOYSA-N
XLogP3.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (CID 15957235) is 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is COc1cccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is KTYXQJGWVZBTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-23-10-4-2-3-9(7-10)13-20-14(22-21-13)11-8-19-6-5-12(11)15(16,17)18/h2-8H,1H3,(H,20,21,22).
What are the key properties of 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 320.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).