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

C6H9F3N4O — CID 103206952

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4O/c7-6(8,9)3-14-2-1-4-11-5(10)13-12-4/h1-3H2,(H3,10,11,12,13)
InChIKeyLUQPEDUPJOIPHX-UHFFFAOYSA-N
MW210.16 g/mol
LogP0.51
Rot. Bonds4

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

5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine (PubChem CID 103206952) has the molecular formula C6H9F3N4O and a molecular weight of 210.16 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine
PubChem CID103206952
Molecular FormulaC6H9F3N4O
Molecular Weight210.16 g/mol
Exact Mass210.07
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4O/c7-6(8,9)3-14-2-1-4-11-5(10)13-12-4/h1-3H2,(H3,10,11,12,13)
InChIKeyLUQPEDUPJOIPHX-UHFFFAOYSA-N
XLogP0.51
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-amine
CID 61277312
1-(3-methoxypropyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 90063970
3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole
CID 167443426
3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole
CID 176683160
5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-amine
CID 65711320
[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 103150841
[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 103150842
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 103150843
1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 103150844
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 103150845
2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 103150846
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 103150847

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine (CID 103206952) is 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is LUQPEDUPJOIPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O/c7-6(8,9)3-14-2-1-4-11-5(10)13-12-4/h1-3H2,(H3,10,11,12,13).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 210.16 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 103206952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).