4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

C13H22N6O — CID 112946716

IUPAC4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCCCCN(C)c1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C13H22N6O/c1-3-4-5-17(2)12-10-14-16-13(15-12)19-8-6-18(11-20)7-9-19/h10-11H,3-9H2,1-2H3
InChIKeyQTJVIVIUTLQDNG-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.39
Rot. Bonds6

About 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946716) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946716
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCCCCN(C)c1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C13H22N6O/c1-3-4-5-17(2)12-10-14-16-13(15-12)19-8-6-18(11-20)7-9-19/h10-11H,3-9H2,1-2H3
InChIKeyQTJVIVIUTLQDNG-UHFFFAOYSA-N
XLogP0.39
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955533
4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946672
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
N-butyl-2-(4-formylpiperazin-1-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109326326
N-butyl-N-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945834
N,N-dipropyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112958111
4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946711
N-benzyl-N-methyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112949228
4-[2-[butyl(methyl)amino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254354
N-benzyl-N-methyl-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 30298525
4-[6-[butyl(methyl)amino]-2-phenylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 112853871
N-butyl-N-methyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941878

Frequently Asked Questions

What is the IUPAC name of 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946716) is 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is CCCCN(C)c1cnnc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is QTJVIVIUTLQDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-3-4-5-17(2)12-10-14-16-13(15-12)19-8-6-18(11-20)7-9-19/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 278.36 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).