2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

C21H15ClF3N5 — CID 44564574

IUPAC2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESFC(F)(F)c1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1Cl
InChIInChI=1S/C21H15ClF3N5/c22-18-6-5-15(11-17(18)21(23,24)25)30-13-20(28-29-30)16-3-1-2-4-19(16)27-12-14-7-9-26-10-8-14/h1-11,13,27H,12H2
InChIKeyLGCGYTIFFVJNEN-UHFFFAOYSA-N
MW429.83 g/mol
LogP5.61
Rot. Bonds5

About 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 44564574) has the molecular formula C21H15ClF3N5 and a molecular weight of 429.83 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID44564574
Molecular FormulaC21H15ClF3N5
Molecular Weight429.83 g/mol
Exact Mass429.10
IUPAC Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESFC(F)(F)c1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1Cl
InChIInChI=1S/C21H15ClF3N5/c22-18-6-5-15(11-17(18)21(23,24)25)30-13-20(28-29-30)16-3-1-2-4-19(16)27-12-14-7-9-26-10-8-14/h1-11,13,27H,12H2
InChIKeyLGCGYTIFFVJNEN-UHFFFAOYSA-N
XLogP5.61
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (CID 44564574) is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is FC(F)(F)c1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1Cl.
What is the InChIKey of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is LGCGYTIFFVJNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5/c22-18-6-5-15(11-17(18)21(23,24)25)30-13-20(28-29-30)16-3-1-2-4-19(16)27-12-14-7-9-26-10-8-14/h1-11,13,27H,12H2.
What are the key properties of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 429.83 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 44564574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).