4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

C12H20N6O — CID 112946711

IUPAC4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCC(C)(C)Nc1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C12H20N6O/c1-12(2,3)15-10-8-13-16-11(14-10)18-6-4-17(9-19)5-7-18/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyDMMARIWSSTUNDT-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.36
Rot. Bonds3

About 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946711) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946711
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCC(C)(C)Nc1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C12H20N6O/c1-12(2,3)15-10-8-13-16-11(14-10)18-6-4-17(9-19)5-7-18/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyDMMARIWSSTUNDT-UHFFFAOYSA-N
XLogP0.36
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946660
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946667
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112953258
4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946795
4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946716
4-[6-(tert-butylamino)pyridazine-3-carbonyl]piperazine-1-carbaldehyde
CID 109116972
1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112939499
4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946672
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
N-(4-tert-butylphenyl)-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 112944290

Frequently Asked Questions

What is the IUPAC name of 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946711) is 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is CC(C)(C)Nc1cnnc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is DMMARIWSSTUNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1-12(2,3)15-10-8-13-16-11(14-10)18-6-4-17(9-19)5-7-18/h8-9H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 264.33 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).