3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde

C11H17N3O — CID 83883349

IUPAC3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESCC(C)(C)c1nnc2n1C(C=O)CCC2
InChIInChI=1S/C11H17N3O/c1-11(2,3)10-13-12-9-6-4-5-8(7-15)14(9)10/h7-8H,4-6H2,1-3H3
InChIKeyLAIPSBMNNDBZFI-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.65
Rot. Bonds1

About 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde

3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (PubChem CID 83883349) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
PubChem CID83883349
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESCC(C)(C)c1nnc2n1C(C=O)CCC2
InChIInChI=1S/C11H17N3O/c1-11(2,3)10-13-12-9-6-4-5-8(7-15)14(9)10/h7-8H,4-6H2,1-3H3
InChIKeyLAIPSBMNNDBZFI-UHFFFAOYSA-N
XLogP1.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (CID 83883349) is 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The canonical SMILES for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is CC(C)(C)c1nnc2n1C(C=O)CCC2.
What is the InChIKey of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The InChIKey is LAIPSBMNNDBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2,3)10-13-12-9-6-4-5-8(7-15)14(9)10/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde has a molecular weight of 207.28 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is sourced from PubChem (CID 83883349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).