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

C21H15ClF3N5 — CID 16724590

IUPAC2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESFC(F)(F)c1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C21H15ClF3N5/c22-18-11-15(5-6-17(18)21(23,24)25)30-13-28-20(29-30)16-3-1-2-4-19(16)27-12-14-7-9-26-10-8-14/h1-11,13,27H,12H2
InChIKeySFUOKZGCJPUTRH-UHFFFAOYSA-N
MW429.83 g/mol
LogP5.61
Rot. Bonds5

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

2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 16724590) has the molecular formula C21H15ClF3N5 and a molecular weight of 429.83 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID16724590
Molecular FormulaC21H15ClF3N5
Molecular Weight429.83 g/mol
Exact Mass429.10
IUPAC Name2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESFC(F)(F)c1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C21H15ClF3N5/c22-18-11-15(5-6-17(18)21(23,24)25)30-13-28-20(29-30)16-3-1-2-4-19(16)27-12-14-7-9-26-10-8-14/h1-11,13,27H,12H2
InChIKeySFUOKZGCJPUTRH-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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Related Compounds

2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
CID 16724591
N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
CID 16724375
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline
CID 28879747
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
2-chloro-N-[(4-chlorophenyl)methyl]-5-(tetrazol-1-yl)aniline
CID 43697927
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
2-methyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 66478762
2-chloro-N-(2-pyridin-4-ylethyl)aniline
CID 45156427
1-(3,4-dichlorophenyl)-3-methyl-6-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 17308117

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline (CID 16724590) is 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline is FC(F)(F)c1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1Cl.
What is the InChIKey of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is SFUOKZGCJPUTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5/c22-18-11-15(5-6-17(18)21(23,24)25)30-13-28-20(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-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 16724590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).