1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone

C13H18N4O2 — CID 166084408

IUPAC1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C13H18N4O2/c1-9(18)16-6-12(7-16)4-10(5-12)17-8-14-11(15-17)13(19)2-3-13/h8,10,19H,2-7H2,1H3
InChIKeyVICJHWNSFHGREZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.44
Rot. Bonds2

About 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone

1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 166084408) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
PubChem CID166084408
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C13H18N4O2/c1-9(18)16-6-12(7-16)4-10(5-12)17-8-14-11(15-17)13(19)2-3-13/h8,10,19H,2-7H2,1H3
InChIKeyVICJHWNSFHGREZ-UHFFFAOYSA-N
XLogP0.44
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[3-(1-hydroxycyclopropyl)-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

Tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
1-[1-(2-Azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol
CID 166083941
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 169724584
Tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565674
6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 170774030
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 170774033
1-[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 171732445
6-(3-Ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174211500
6-(5-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174213332
2-Azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084254

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone (CID 166084408) is 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone is CC(=O)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is VICJHWNSFHGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(18)16-6-12(7-16)4-10(5-12)17-8-14-11(15-17)13(19)2-3-13/h8,10,19H,2-7H2,1H3.
What are the key properties of 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone?
1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 262.31 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 166084408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).