2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde

C12H15N3O — CID 83887597

IUPAC2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde
SMILESCC(C)(C)c1nnc2cc(CC=O)ccn12
InChIInChI=1S/C12H15N3O/c1-12(2,3)11-14-13-10-8-9(5-7-16)4-6-15(10)11/h4,6-8H,5H2,1-3H3
InChIKeyNOQYLZIJGQVPKY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.77
Rot. Bonds2

About 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde

2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde (PubChem CID 83887597) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde
PubChem CID83887597
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde
SMILESCC(C)(C)c1nnc2cc(CC=O)ccn12
InChIInChI=1S/C12H15N3O/c1-12(2,3)11-14-13-10-8-9(5-7-16)4-6-15(10)11/h4,6-8H,5H2,1-3H3
InChIKeyNOQYLZIJGQVPKY-UHFFFAOYSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.77
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

3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83641424
2-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)acetaldehyde
CID 83874365
ethyl (E)-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]prop-2-enoate
CID 153453822
N-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanamine
CID 83827622
3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
CID 58465369
7-(bromomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
CID 169217326
2-(2-bromo-4-pyridinyl)acetaldehyde;hydrobromide
CID 87343440
2-(2-methyl-4-pyridinyl)acetaldehyde;hydrochloride
CID 175925815
2-[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanol
CID 117143193
3-tert-butyl-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 82061173
2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetic acid
CID 83866558
2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 84682785

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde?
The IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde (CID 83887597) is 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde.
What is the SMILES notation for 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde?
The canonical SMILES for 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde is CC(C)(C)c1nnc2cc(CC=O)ccn12.
What is the InChIKey of 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde?
The InChIKey is NOQYLZIJGQVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)11-14-13-10-8-9(5-7-16)4-6-15(10)11/h4,6-8H,5H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde?
2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde has a molecular weight of 217.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde is sourced from PubChem (CID 83887597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).