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

C12H16N4O2 — CID 170774030

IUPAC6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C12H16N4O2/c17-8-15-5-11(6-15)3-9(4-11)16-7-13-10(14-16)12(18)1-2-12/h7-9,18H,1-6H2
InChIKeyYOSCQPUSTLRISU-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.05
Rot. Bonds3

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

6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 170774030) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID170774030
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C12H16N4O2/c17-8-15-5-11(6-15)3-9(4-11)16-7-13-10(14-16)12(18)1-2-12/h7-9,18H,1-6H2
InChIKeyYOSCQPUSTLRISU-UHFFFAOYSA-N
XLogP0.05
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde with MolForge

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Related Compounds

1-[1-(2-Azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol
CID 166083941
1-[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 166084408
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-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methanone
CID 170565773
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 170774033
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 170774071
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
1-(1-Spiro[3.3]heptan-2-yl-1,2,4-triazol-3-yl)cyclopropan-1-ol
CID 166084043
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 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 170774030) is 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde is O=CN1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is YOSCQPUSTLRISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-8-15-5-11(6-15)3-9(4-11)16-7-13-10(14-16)12(18)1-2-12/h7-9,18H,1-6H2.
What are the key properties of 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 170774030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).