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

C7H11N3O — CID 55263433

IUPAC5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)(C)c1nc(C=O)n[nH]1
InChIInChI=1S/C7H11N3O/c1-7(2,3)6-8-5(4-11)9-10-6/h4H,1-3H3,(H,8,9,10)
InChIKeyCICBEUXFAPTXLO-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.91
Rot. Bonds1

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

5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde (PubChem CID 55263433) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde
PubChem CID55263433
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)(C)c1nc(C=O)n[nH]1
InChIInChI=1S/C7H11N3O/c1-7(2,3)6-8-5(4-11)9-10-6/h4H,1-3H3,(H,8,9,10)
InChIKeyCICBEUXFAPTXLO-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde (CID 55263433) is 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde is CC(C)(C)c1nc(C=O)n[nH]1.
What is the InChIKey of 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde?
The InChIKey is CICBEUXFAPTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-7(2,3)6-8-5(4-11)9-10-6/h4H,1-3H3,(H,8,9,10).
What are the key properties of 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde?
5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 153.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 55263433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).