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

C7H7F3N6O — CID 79954733

IUPAC5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(CCC(F)(F)F)no2)n1
InChIInChI=1S/C7H7F3N6O/c8-7(9,10)2-1-3-12-5(17-16-3)4-13-6(11)15-14-4/h1-2H2,(H3,11,13,14,15)
InChIKeyDNOSQKLRAHNMNS-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.93
Rot. Bonds3

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

5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 79954733) has the molecular formula C7H7F3N6O and a molecular weight of 248.17 g/mol. Its IUPAC name is 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID79954733
Molecular FormulaC7H7F3N6O
Molecular Weight248.17 g/mol
Exact Mass248.06
IUPAC Name5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(CCC(F)(F)F)no2)n1
InChIInChI=1S/C7H7F3N6O/c8-7(9,10)2-1-3-12-5(17-16-3)4-13-6(11)15-14-4/h1-2H2,(H3,11,13,14,15)
InChIKeyDNOSQKLRAHNMNS-UHFFFAOYSA-N
XLogP0.93
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 79954733) is 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2nc(CCC(F)(F)F)no2)n1.
What is the InChIKey of 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is DNOSQKLRAHNMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N6O/c8-7(9,10)2-1-3-12-5(17-16-3)4-13-6(11)15-14-4/h1-2H2,(H3,11,13,14,15).
What are the key properties of 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 248.17 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 79954733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).