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

C21H16F3N5O — CID 146293510

IUPACN-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26)
InChIKeyQWSDRNYEGNKRGV-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.09
Rot. Bonds6

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

N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 146293510) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID146293510
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26)
InChIKeyQWSDRNYEGNKRGV-UHFFFAOYSA-N
XLogP5.09
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine (CID 146293510) is N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1.
What is the InChIKey of N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is QWSDRNYEGNKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26).
What are the key properties of N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 411.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146293510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).