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

C17H15F3N4 — CID 15957236

IUPAC3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H15F3N4/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20/h3-10H,1-2H3,(H,22,23,24)
InChIKeyYIUAQXSODPDECI-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.68
Rot. Bonds3

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

3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (PubChem CID 15957236) has the molecular formula C17H15F3N4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
PubChem CID15957236
Molecular FormulaC17H15F3N4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H15F3N4/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20/h3-10H,1-2H3,(H,22,23,24)
InChIKeyYIUAQXSODPDECI-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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Related Compounds

3-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918281
4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)
CID 2443499
5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine
CID 199040
3-(Pyridin-3-yl)-1H-1,2,4-triazol-5-amine
CID 215363
3,5-bis(2-methylpyridin-4-yl)-1H-1,2,4-triazole
CID 20309751
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092
1H-1,2,4-Triazole, 5-(4-pyridyl)-
CID 203621
4-Phenyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine
CID 2764173
Lopac-M-2922
CID 6603922
3-({5-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-tetraazol-1-yl}methyl)pyridine
CID 11616778
3-({5-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-tetraazol-1-yl}methyl)pyridine
CID 11688382
4-[4-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-phenyl]-3-(1H-tetrazol-5-yl)-pyridine
CID 19976317

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (CID 15957236) is 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is YIUAQXSODPDECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20/h3-10H,1-2H3,(H,22,23,24).
What are the key properties of 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(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 3-[3-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).