1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

C13H15F3N4 — CID 43702982

IUPAC1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCC(NCc1ccccc1C(F)(F)F)c1nncn1C
InChIInChI=1S/C13H15F3N4/c1-9(12-19-18-8-20(12)2)17-7-10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3
InChIKeyNVJNUPQCRZBULD-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.68
Rot. Bonds4

About 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 43702982) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID43702982
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCC(NCc1ccccc1C(F)(F)F)c1nncn1C
InChIInChI=1S/C13H15F3N4/c1-9(12-19-18-8-20(12)2)17-7-10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3
InChIKeyNVJNUPQCRZBULD-UHFFFAOYSA-N
XLogP2.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 43702982) is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is CC(NCc1ccccc1C(F)(F)F)c1nncn1C.
What is the InChIKey of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is NVJNUPQCRZBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-9(12-19-18-8-20(12)2)17-7-10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3.
What are the key properties of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 284.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 43702982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).