1-tert-butyltriazole-4-carbaldehyde

C7H11N3O — CID 14872468

IUPAC1-tert-butyltriazole-4-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)nn1
InChIInChI=1S/C7H11N3O/c1-7(2,3)10-4-6(5-11)8-9-10/h4-5H,1-3H3
InChIKeyUMAJZZHMXMIDID-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.85
Rot. Bonds1

About 1-tert-butyltriazole-4-carbaldehyde

1-tert-butyltriazole-4-carbaldehyde (PubChem CID 14872468) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-tert-butyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyltriazole-4-carbaldehyde
PubChem CID14872468
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name1-tert-butyltriazole-4-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)nn1
InChIInChI=1S/C7H11N3O/c1-7(2,3)10-4-6(5-11)8-9-10/h4-5H,1-3H3
InChIKeyUMAJZZHMXMIDID-UHFFFAOYSA-N
XLogP0.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.85
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 1-tert-butyltriazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyltriazole-4-carbaldehyde (CID 14872468) is 1-tert-butyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyltriazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyltriazole-4-carbaldehyde is CC(C)(C)n1cc(C=O)nn1.
What is the InChIKey of 1-tert-butyltriazole-4-carbaldehyde?
The InChIKey is UMAJZZHMXMIDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-7(2,3)10-4-6(5-11)8-9-10/h4-5H,1-3H3.
What are the key properties of 1-tert-butyltriazole-4-carbaldehyde?
1-tert-butyltriazole-4-carbaldehyde has a molecular weight of 153.18 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyltriazole-4-carbaldehyde is sourced from PubChem (CID 14872468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).