N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

C16H15F3N6 — CID 72856089

IUPACN-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(NCc2nncn2CCc2ccccc2)n1
InChIInChI=1S/C16H15F3N6/c17-16(18,19)15-20-8-6-13(23-15)21-10-14-24-22-11-25(14)9-7-12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,20,21,23)
InChIKeyABNUGRUUZMDOPV-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.94
Rot. Bonds6

About N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72856089) has the molecular formula C16H15F3N6 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72856089
Molecular FormulaC16H15F3N6
Molecular Weight348.33 g/mol
Exact Mass348.13
IUPAC NameN-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(NCc2nncn2CCc2ccccc2)n1
InChIInChI=1S/C16H15F3N6/c17-16(18,19)15-20-8-6-13(23-15)21-10-14-24-22-11-25(14)9-7-12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,20,21,23)
InChIKeyABNUGRUUZMDOPV-UHFFFAOYSA-N
XLogP2.94
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72856089) is N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nccc(NCc2nncn2CCc2ccccc2)n1.
What is the InChIKey of N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ABNUGRUUZMDOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6/c17-16(18,19)15-20-8-6-13(23-15)21-10-14-24-22-11-25(14)9-7-12-4-2-1-3-5-12/h1-6,8,11H,7,9-10H2,(H,20,21,23).
What are the key properties of N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 348.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72856089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).