1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid

C13H17F3N4O3 — CID 174212260

IUPAC1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(c2ncn(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C11H16N4O.C2HF3O2/c16-11(1-2-11)9-13-7-15(14-9)8-3-10(4-8)5-12-6-10;3-2(4,5)1(6)7/h7-8,12,16H,1-6H2;(H,6,7)
InChIKeyHESCLPYNVUJIAT-UHFFFAOYSA-N
MW334.30 g/mol
LogP0.82
Rot. Bonds2

About 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid

1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 174212260) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID174212260
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(c2ncn(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C11H16N4O.C2HF3O2/c16-11(1-2-11)9-13-7-15(14-9)8-3-10(4-8)5-12-6-10;3-2(4,5)1(6)7/h7-8,12,16H,1-6H2;(H,6,7)
InChIKeyHESCLPYNVUJIAT-UHFFFAOYSA-N
XLogP0.82
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 169751893
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 174211889
2,2,2-Trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 174242556
1-[1-(2-Azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol
CID 166083941

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid (CID 174212260) is 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1(c2ncn(C3CC4(CNC4)C3)n2)CC1.
What is the InChIKey of 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HESCLPYNVUJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O.C2HF3O2/c16-11(1-2-11)9-13-7-15(14-9)8-3-10(4-8)5-12-6-10;3-2(4,5)1(6)7/h7-8,12,16H,1-6H2;(H,6,7).
What are the key properties of 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid?
1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 334.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174212260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).