6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid

C10H13F3N4O2 — CID 170907270

IUPAC6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1n[nH]c(C2CC3(CNC3)C2)n1
InChIInChI=1S/C8H12N4.C2HF3O2/c1-6(7-10-5-11-12-7)2-8(1)3-9-4-8;3-2(4,5)1(6)7/h5-6,9H,1-4H2,(H,10,11,12);(H,6,7)
InChIKeyNIXCCNQAGSLKGF-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.90
Rot. Bonds1

About 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid

6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (PubChem CID 170907270) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
PubChem CID170907270
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1n[nH]c(C2CC3(CNC3)C2)n1
InChIInChI=1S/C8H12N4.C2HF3O2/c1-6(7-10-5-11-12-7)2-8(1)3-9-4-8;3-2(4,5)1(6)7/h5-6,9H,1-4H2,(H,10,11,12);(H,6,7)
InChIKeyNIXCCNQAGSLKGF-UHFFFAOYSA-N
XLogP0.90
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-(5-Cyclopropyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169751239
1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanol;2,2,2-trifluoroacetic acid
CID 169751343
1-(5-(2-Azaspiro[3.3]heptan-6-YL)-4H-1,2,4-triazol-3-YL)cyclopropan-1-OL trifluoroacetic acid
CID 169751664
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 169751893
6-(5-Cyclobutyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169752257
5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
CID 174213314
2,2,2-Trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 174242556
6-(5-(3,3-Difluorocyclobutyl)-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 170907271

Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (CID 170907270) is 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1n[nH]c(C2CC3(CNC3)C2)n1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is NIXCCNQAGSLKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.C2HF3O2/c1-6(7-10-5-11-12-7)2-8(1)3-9-4-8;3-2(4,5)1(6)7/h5-6,9H,1-4H2,(H,10,11,12);(H,6,7).
What are the key properties of 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 278.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170907270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).