5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid

C22H15F3N4O3 — CID 166558008

IUPAC5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
SMILESCn1cnnc1-c1ccccc1-c1cccc(-c2cc(C(F)(F)F)c(C(=O)O)[nH]c2=O)c1
InChIInChI=1S/C22H15F3N4O3/c1-29-11-26-28-19(29)15-8-3-2-7-14(15)12-5-4-6-13(9-12)16-10-17(22(23,24)25)18(21(31)32)27-20(16)30/h2-11H,1H3,(H,27,30)(H,31,32)
InChIKeyBGHIYHQXJGMEEY-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.22
Rot. Bonds4

About 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid

5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid (PubChem CID 166558008) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
PubChem CID166558008
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
SMILESCn1cnnc1-c1ccccc1-c1cccc(-c2cc(C(F)(F)F)c(C(=O)O)[nH]c2=O)c1
InChIInChI=1S/C22H15F3N4O3/c1-29-11-26-28-19(29)15-8-3-2-7-14(15)12-5-4-6-13(9-12)16-10-17(22(23,24)25)18(21(31)32)27-20(16)30/h2-11H,1H3,(H,27,30)(H,31,32)
InChIKeyBGHIYHQXJGMEEY-UHFFFAOYSA-N
XLogP4.22
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid (CID 166558008) is 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid is Cn1cnnc1-c1ccccc1-c1cccc(-c2cc(C(F)(F)F)c(C(=O)O)[nH]c2=O)c1.
What is the InChIKey of 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid?
The InChIKey is BGHIYHQXJGMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c1-29-11-26-28-19(29)15-8-3-2-7-14(15)12-5-4-6-13(9-12)16-10-17(22(23,24)25)18(21(31)32)27-20(16)30/h2-11H,1H3,(H,27,30)(H,31,32).
What are the key properties of 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid?
5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid has a molecular weight of 440.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 166558008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).