N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

C21H16F3N5O — CID 146291334

IUPACN-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCc2nc(-c3ccc(Oc4ccccc4)cc3)n[nH]2)ccn1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)18-12-15(10-11-25-18)26-13-19-27-20(29-28-19)14-6-8-17(9-7-14)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,25,26)(H,27,28,29)
InChIKeyUYVIDVHCTZENPV-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.29
Rot. Bonds6

About N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 146291334) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID146291334
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCc2nc(-c3ccc(Oc4ccccc4)cc3)n[nH]2)ccn1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)18-12-15(10-11-25-18)26-13-19-27-20(29-28-19)14-6-8-17(9-7-14)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,25,26)(H,27,28,29)
InChIKeyUYVIDVHCTZENPV-UHFFFAOYSA-N
XLogP5.29
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 146291334) is N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is FC(F)(F)c1cc(NCc2nc(-c3ccc(Oc4ccccc4)cc3)n[nH]2)ccn1.
What is the InChIKey of N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is UYVIDVHCTZENPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)18-12-15(10-11-25-18)26-13-19-27-20(29-28-19)14-6-8-17(9-7-14)30-16-4-2-1-3-5-16/h1-12H,13H2,(H,25,26)(H,27,28,29).
What are the key properties of N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 411.39 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146291334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).