4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde

C9H16N4O — CID 83879937

IUPAC4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde
SMILESCN(C)c1nnc(C=O)n1C(C)(C)C
InChIInChI=1S/C9H16N4O/c1-9(2,3)13-7(6-14)10-11-8(13)12(4)5/h6H,1-5H3
InChIKeySEFHHNNNSGNYAF-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.91
Rot. Bonds2

About 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde

4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83879937) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde
PubChem CID83879937
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde
SMILESCN(C)c1nnc(C=O)n1C(C)(C)C
InChIInChI=1S/C9H16N4O/c1-9(2,3)13-7(6-14)10-11-8(13)12(4)5/h6H,1-5H3
InChIKeySEFHHNNNSGNYAF-UHFFFAOYSA-N
XLogP0.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.91
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-(dimethylamino)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde (CID 83879937) is 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde is CN(C)c1nnc(C=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is SEFHHNNNSGNYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-9(2,3)13-7(6-14)10-11-8(13)12(4)5/h6H,1-5H3.
What are the key properties of 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde?
4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(dimethylamino)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83879937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).