3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde

C10H11N3O — CID 82404564

IUPAC3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde
SMILESCC(C)c1nnc2cc(C=O)ccn12
InChIInChI=1S/C10H11N3O/c1-7(2)10-12-11-9-5-8(6-14)3-4-13(9)10/h3-7H,1-2H3
InChIKeyLDVWXPUOEABKPS-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.67
Rot. Bonds2

About 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde

3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde (PubChem CID 82404564) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde.

Molecular Properties

Compound Name3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde
PubChem CID82404564
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde
SMILESCC(C)c1nnc2cc(C=O)ccn12
InChIInChI=1S/C10H11N3O/c1-7(2)10-12-11-9-5-8(6-14)3-4-13(9)10/h3-7H,1-2H3
InChIKeyLDVWXPUOEABKPS-UHFFFAOYSA-N
XLogP1.67
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.67
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-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde?
The IUPAC name of 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde (CID 82404564) is 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde.
What is the SMILES notation for 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde?
The canonical SMILES for 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde is CC(C)c1nnc2cc(C=O)ccn12.
What is the InChIKey of 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde?
The InChIKey is LDVWXPUOEABKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-7(2)10-12-11-9-5-8(6-14)3-4-13(9)10/h3-7H,1-2H3.
What are the key properties of 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde?
3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde has a molecular weight of 189.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde is sourced from PubChem (CID 82404564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).