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

C8H9F3N6O2 — CID 103145973

IUPAC5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(CCOCC(F)(F)F)no2)n1
InChIInChI=1S/C8H9F3N6O2/c9-8(10,11)3-18-2-1-4-13-6(19-17-4)5-14-7(12)16-15-5/h1-3H2,(H3,12,14,15,16)
InChIKeyGEDWSJRDNALRBR-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.56
Rot. Bonds5

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

5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 103145973) has the molecular formula C8H9F3N6O2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID103145973
Molecular FormulaC8H9F3N6O2
Molecular Weight278.19 g/mol
Exact Mass278.07
IUPAC Name5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(CCOCC(F)(F)F)no2)n1
InChIInChI=1S/C8H9F3N6O2/c9-8(10,11)3-18-2-1-4-13-6(19-17-4)5-14-7(12)16-15-5/h1-3H2,(H3,12,14,15,16)
InChIKeyGEDWSJRDNALRBR-UHFFFAOYSA-N
XLogP0.56
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 103145973) is 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2nc(CCOCC(F)(F)F)no2)n1.
What is the InChIKey of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is GEDWSJRDNALRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6O2/c9-8(10,11)3-18-2-1-4-13-6(19-17-4)5-14-7(12)16-15-5/h1-3H2,(H3,12,14,15,16).
What are the key properties of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 278.19 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 103145973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).