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

C11H15F3N6O — CID 86820240

IUPAC2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)(C)C(N)c1nc(-c2ncnn2CC(F)(F)F)no1
InChIInChI=1S/C11H15F3N6O/c1-10(2,3)6(15)9-18-7(19-21-9)8-16-5-17-20(8)4-11(12,13)14/h5-6H,4,15H2,1-3H3
InChIKeyKOAKRILDOCWZGF-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.94
Rot. Bonds3

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

2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 86820240) has the molecular formula C11H15F3N6O and a molecular weight of 304.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID86820240
Molecular FormulaC11H15F3N6O
Molecular Weight304.28 g/mol
Exact Mass304.13
IUPAC Name2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)(C)C(N)c1nc(-c2ncnn2CC(F)(F)F)no1
InChIInChI=1S/C11H15F3N6O/c1-10(2,3)6(15)9-18-7(19-21-9)8-16-5-17-20(8)4-11(12,13)14/h5-6H,4,15H2,1-3H3
InChIKeyKOAKRILDOCWZGF-UHFFFAOYSA-N
XLogP1.94
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43102003
2,2-dimethyl-1-(3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43470411
(1S)-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 99586376
3-[[5-(Difluoromethyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-5-propyl-1,2,4-oxadiazole
CID 132970561
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
2-(1H-1,2,4-triazol-1-yl)-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
CID 90653243
2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 91661531
(1R)-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 99586379
(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 99993735
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 99993739
1-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-(2,2,2-trifluoroethyl)urea
CID 167878697
(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274006

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 86820240) is 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(C)(C)C(N)c1nc(-c2ncnn2CC(F)(F)F)no1.
What is the InChIKey of 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is KOAKRILDOCWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6O/c1-10(2,3)6(15)9-18-7(19-21-9)8-16-5-17-20(8)4-11(12,13)14/h5-6H,4,15H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 304.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 86820240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).