1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

C9H15F3N4O — CID 62117713

IUPAC1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)(F)F)c1nncn1C
InChIInChI=1S/C9H15F3N4O/c1-7(8-15-14-6-16(8)2)13-3-4-17-5-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyYCLBMKLVDWORCJ-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.04
Rot. Bonds6

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

1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (PubChem CID 62117713) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
PubChem CID62117713
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)(F)F)c1nncn1C
InChIInChI=1S/C9H15F3N4O/c1-7(8-15-14-6-16(8)2)13-3-4-17-5-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyYCLBMKLVDWORCJ-UHFFFAOYSA-N
XLogP1.04
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (CID 62117713) is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is CC(NCCOCC(F)(F)F)c1nncn1C.
What is the InChIKey of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The InChIKey is YCLBMKLVDWORCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-7(8-15-14-6-16(8)2)13-3-4-17-5-9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine has a molecular weight of 252.24 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 62117713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).