2-tert-butyltetrazole-5-carbaldehyde

C6H10N4O — CID 83672233

IUPAC2-tert-butyltetrazole-5-carbaldehyde
SMILESCC(C)(C)n1nnc(C=O)n1
InChIInChI=1S/C6H10N4O/c1-6(2,3)10-8-5(4-11)7-9-10/h4H,1-3H3
InChIKeyNRYLMRXRSFJEAN-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.24
Rot. Bonds1

About 2-tert-butyltetrazole-5-carbaldehyde

2-tert-butyltetrazole-5-carbaldehyde (PubChem CID 83672233) has the molecular formula C6H10N4O and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-tert-butyltetrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyltetrazole-5-carbaldehyde
PubChem CID83672233
Molecular FormulaC6H10N4O
Molecular Weight154.17 g/mol
Exact Mass154.09
IUPAC Name2-tert-butyltetrazole-5-carbaldehyde
SMILESCC(C)(C)n1nnc(C=O)n1
InChIInChI=1S/C6H10N4O/c1-6(2,3)10-8-5(4-11)7-9-10/h4H,1-3H3
InChIKeyNRYLMRXRSFJEAN-UHFFFAOYSA-N
XLogP0.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.24
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 2-tert-butyltetrazole-5-carbaldehyde?
The IUPAC name of 2-tert-butyltetrazole-5-carbaldehyde (CID 83672233) is 2-tert-butyltetrazole-5-carbaldehyde.
What is the SMILES notation for 2-tert-butyltetrazole-5-carbaldehyde?
The canonical SMILES for 2-tert-butyltetrazole-5-carbaldehyde is CC(C)(C)n1nnc(C=O)n1.
What is the InChIKey of 2-tert-butyltetrazole-5-carbaldehyde?
The InChIKey is NRYLMRXRSFJEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O/c1-6(2,3)10-8-5(4-11)7-9-10/h4H,1-3H3.
What are the key properties of 2-tert-butyltetrazole-5-carbaldehyde?
2-tert-butyltetrazole-5-carbaldehyde has a molecular weight of 154.17 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyltetrazole-5-carbaldehyde is sourced from PubChem (CID 83672233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).