5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine

C6H8BrF3N4O — CID 103098728

IUPAC5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H8BrF3N4O/c7-4-12-5(11)13-14(4)1-2-15-3-6(8,9)10/h1-3H2,(H2,11,13)
InChIKeyJUSSPEGTOOASBT-UHFFFAOYSA-N
MW289.06 g/mol
LogP1.20
Rot. Bonds4

About 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine

5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine (PubChem CID 103098728) has the molecular formula C6H8BrF3N4O and a molecular weight of 289.06 g/mol. Its IUPAC name is 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
PubChem CID103098728
Molecular FormulaC6H8BrF3N4O
Molecular Weight289.06 g/mol
Exact Mass287.98
IUPAC Name5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H8BrF3N4O/c7-4-12-5(11)13-14(4)1-2-15-3-6(8,9)10/h1-3H2,(H2,11,13)
InChIKeyJUSSPEGTOOASBT-UHFFFAOYSA-N
XLogP1.20
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.06
LogP ≤ 51.20
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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Related Compounds

5-bromo-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098625
5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine
CID 106452735
2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol
CID 103098445
5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098448
3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 63811735
amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
CID 162603600
methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
CID 103098621
3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol
CID 165473659
5-bromo-1-(2-methylsulfinylethyl)-1,2,4-triazol-3-amine
CID 130789722
5-cyclopropyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-amine
CID 79547500
2-(2,2,2-trifluoroethoxy)ethanamine
CID 2060297
[1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 62952236

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine (CID 103098728) is 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine is Nc1nc(Br)n(CCOCC(F)(F)F)n1.
What is the InChIKey of 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
The InChIKey is JUSSPEGTOOASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrF3N4O/c7-4-12-5(11)13-14(4)1-2-15-3-6(8,9)10/h1-3H2,(H2,11,13).
What are the key properties of 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine has a molecular weight of 289.06 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 103098728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).