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

C12H16N4O — CID 170774071

IUPAC6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C12H16N4O/c17-8-15-5-12(6-15)3-10(4-12)16-7-13-11(14-16)9-1-2-9/h7-10H,1-6H2
InChIKeyFTEJVHPUSJJMPN-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.95
Rot. Bonds3

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

6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 170774071) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID170774071
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C12H16N4O/c17-8-15-5-12(6-15)3-10(4-12)16-7-13-11(14-16)9-1-2-9/h7-10H,1-6H2
InChIKeyFTEJVHPUSJJMPN-UHFFFAOYSA-N
XLogP0.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroethanone
CID 170565649
6-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 170774045
6-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 176165886
Tert-butyl 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162745769
6-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane
CID 162745822
Tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 169724584
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-piperazin-1-ylmethanone
CID 170565607
Bis[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565656
Tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565672
[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
CID 170565709
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(1,2,4-triazol-1-yl)methanone
CID 170565729

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 170774071) is 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde is O=CN1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is FTEJVHPUSJJMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c17-8-15-5-12(6-15)3-10(4-12)16-7-13-11(14-16)9-1-2-9/h7-10H,1-6H2.
What are the key properties of 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 232.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 170774071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).