3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone

C24H34F3N7O — CID 166084147

IUPAC3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.CCCCc1ncn(C2CC3(CCC3)C2)n1
InChIInChI=1S/C13H21N3.C11H13F3N4O/c1-2-3-5-12-14-10-16(15-12)11-8-13(9-11)6-4-7-13;1-7(19)17-4-10(5-17)2-8(3-10)18-6-15-9(16-18)11(12,13)14/h10-11H,2-9H2,1H3;6,8H,2-5H2,1H3
InChIKeyDQWOUGJIOQWAPB-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.61
Rot. Bonds5

About 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone

3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 166084147) has the molecular formula C24H34F3N7O and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
PubChem CID166084147
Molecular FormulaC24H34F3N7O
Molecular Weight493.58 g/mol
Exact Mass493.28
IUPAC Name3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.CCCCc1ncn(C2CC3(CCC3)C2)n1
InChIInChI=1S/C13H21N3.C11H13F3N4O/c1-2-3-5-12-14-10-16(15-12)11-8-13(9-11)6-4-7-13;1-7(19)17-4-10(5-17)2-8(3-10)18-6-15-9(16-18)11(12,13)14/h10-11H,2-9H2,1H3;6,8H,2-5H2,1H3
InChIKeyDQWOUGJIOQWAPB-UHFFFAOYSA-N
XLogP4.61
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565858
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533121
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533134
[6-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533271
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533290
[6-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533340
1-[6-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 166084148

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone (CID 166084147) is 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone is CC(=O)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.CCCCc1ncn(C2CC3(CCC3)C2)n1.
What is the InChIKey of 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is DQWOUGJIOQWAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.C11H13F3N4O/c1-2-3-5-12-14-10-16(15-12)11-8-13(9-11)6-4-7-13;1-7(19)17-4-10(5-17)2-8(3-10)18-6-15-9(16-18)11(12,13)14/h10-11H,2-9H2,1H3;6,8H,2-5H2,1H3.
What are the key properties of 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 493.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 166084147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).