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

C6H9F3N4O — CID 61490887

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4O/c7-6(8,9)3-14-2-1-13-4-11-5(10)12-13/h4H,1-3H2,(H2,10,12)
InChIKeyJHIYDUYFIQQKAG-UHFFFAOYSA-N
MW210.16 g/mol
LogP0.44
Rot. Bonds4

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

1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine (PubChem CID 61490887) has the molecular formula C6H9F3N4O and a molecular weight of 210.16 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
PubChem CID61490887
Molecular FormulaC6H9F3N4O
Molecular Weight210.16 g/mol
Exact Mass210.07
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4O/c7-6(8,9)3-14-2-1-13-4-11-5(10)12-13/h4H,1-3H2,(H2,10,12)
InChIKeyJHIYDUYFIQQKAG-UHFFFAOYSA-N
XLogP0.44
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.44
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-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine (CID 61490887) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine is Nc1ncn(CCOCC(F)(F)F)n1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
The InChIKey is JHIYDUYFIQQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O/c7-6(8,9)3-14-2-1-13-4-11-5(10)12-13/h4H,1-3H2,(H2,10,12).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine has a molecular weight of 210.16 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 61490887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).