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

C17H15F3N4 — CID 15957346

IUPAC2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(-c2n[nH]c(-c3ncccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H15F3N4/c1-10(2)11-5-7-12(8-6-11)15-22-16(24-23-15)14-13(17(18,19)20)4-3-9-21-14/h3-10H,1-2H3,(H,22,23,24)
InChIKeyWWBBRBQCJNWGCI-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.68
Rot. Bonds3

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

2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine (PubChem CID 15957346) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
PubChem CID15957346
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(-c2n[nH]c(-c3ncccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H15F3N4/c1-10(2)11-5-7-12(8-6-11)15-22-16(24-23-15)14-13(17(18,19)20)4-3-9-21-14/h3-10H,1-2H3,(H,22,23,24)
InChIKeyWWBBRBQCJNWGCI-UHFFFAOYSA-N
XLogP4.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine (CID 15957346) is 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine is CC(C)c1ccc(-c2n[nH]c(-c3ncccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is WWBBRBQCJNWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c1-10(2)11-5-7-12(8-6-11)15-22-16(24-23-15)14-13(17(18,19)20)4-3-9-21-14/h3-10H,1-2H3,(H,22,23,24).
What are the key properties of 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 332.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).