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

C13H15F3N4 — CID 103907015

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCc1ncn(C)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N4/c1-9(17-7-12-18-8-20(2)19-12)10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3
InChIKeyWLKQYKOWGIYDNP-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.68
Rot. Bonds4

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

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine (PubChem CID 103907015) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
PubChem CID103907015
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCc1ncn(C)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N4/c1-9(17-7-12-18-8-20(2)19-12)10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3
InChIKeyWLKQYKOWGIYDNP-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 N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine (CID 103907015) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine is CC(NCc1ncn(C)n1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is WLKQYKOWGIYDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-9(17-7-12-18-8-20(2)19-12)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 N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]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 N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 103907015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).