4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde

C9H15N3O2 — CID 83880100

IUPAC4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C(C)(C)C
InChIInChI=1S/C9H15N3O2/c1-5-14-8-11-10-7(6-13)12(8)9(2,3)4/h6H,5H2,1-4H3
InChIKeyJIYBJGYTDADMJQ-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.24
Rot. Bonds3

About 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde

4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde (PubChem CID 83880100) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
PubChem CID83880100
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C(C)(C)C
InChIInChI=1S/C9H15N3O2/c1-5-14-8-11-10-7(6-13)12(8)9(2,3)4/h6H,5H2,1-4H3
InChIKeyJIYBJGYTDADMJQ-UHFFFAOYSA-N
XLogP1.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde (CID 83880100) is 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde is CCOc1nnc(C=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
The InChIKey is JIYBJGYTDADMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-14-8-11-10-7(6-13)12(8)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde?
4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde has a molecular weight of 197.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-ethoxy-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83880100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).