N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C9H15F3N4O — CID 55262032

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1nnc(CNCCOCC(F)(F)F)n1C
InChIInChI=1S/C9H15F3N4O/c1-7-14-15-8(16(7)2)5-13-3-4-17-6-9(10,11)12/h13H,3-6H2,1-2H3
InChIKeyYZIZPSDSNLWVSA-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.79
Rot. Bonds6

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 55262032) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID55262032
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1nnc(CNCCOCC(F)(F)F)n1C
InChIInChI=1S/C9H15F3N4O/c1-7-14-15-8(16(7)2)5-13-3-4-17-6-9(10,11)12/h13H,3-6H2,1-2H3
InChIKeyYZIZPSDSNLWVSA-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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 N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 55262032) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cc1nnc(CNCCOCC(F)(F)F)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is YZIZPSDSNLWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-7-14-15-8(16(7)2)5-13-3-4-17-6-9(10,11)12/h13H,3-6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 252.24 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 55262032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).