2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C11H15F3N6O — CID 86801869

IUPAC2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)(C)C(NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H15F3N6O/c1-10(2,3)6(15-4-11(12,13)14)9-18-8(20-21-9)7-16-5-17-19-7/h5-6,15H,4H2,1-3H3,(H,16,17,19)
InChIKeyZAUWNWAKYRFPQG-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.09
Rot. Bonds4

About 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine

2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 86801869) has the molecular formula C11H15F3N6O and a molecular weight of 304.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID86801869
Molecular FormulaC11H15F3N6O
Molecular Weight304.28 g/mol
Exact Mass304.13
IUPAC Name2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)(C)C(NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H15F3N6O/c1-10(2,3)6(15-4-11(12,13)14)9-18-8(20-21-9)7-16-5-17-19-7/h5-6,15H,4H2,1-3H3,(H,16,17,19)
InChIKeyZAUWNWAKYRFPQG-UHFFFAOYSA-N
XLogP2.09
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 86801869) is 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(C)(C)C(NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is ZAUWNWAKYRFPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6O/c1-10(2,3)6(15-4-11(12,13)14)9-18-8(20-21-9)7-16-5-17-19-7/h5-6,15H,4H2,1-3H3,(H,16,17,19).
What are the key properties of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 304.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 86801869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).