4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

C12H21N7O — CID 112944713

IUPAC4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCN(C)CCNc1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C12H21N7O/c1-17(2)4-3-13-11-9-14-16-12(15-11)19-7-5-18(10-20)6-8-19/h9-10H,3-8H2,1-2H3,(H,13,15,16)
InChIKeyYBFCQGLODHMHHK-UHFFFAOYSA-N
MW279.35 g/mol
LogP-0.88
Rot. Bonds6

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

4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112944713) has the molecular formula C12H21N7O and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112944713
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCN(C)CCNc1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C12H21N7O/c1-17(2)4-3-13-11-9-14-16-12(15-11)19-7-5-18(10-20)6-8-19/h9-10H,3-8H2,1-2H3,(H,13,15,16)
InChIKeyYBFCQGLODHMHHK-UHFFFAOYSA-N
XLogP-0.88
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946711
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944751
4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946660
4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946667
N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112945449
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946716
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109365992
1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112939499

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112944713) is 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is CN(C)CCNc1cnnc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is YBFCQGLODHMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O/c1-17(2)4-3-13-11-9-14-16-12(15-11)19-7-5-18(10-20)6-8-19/h9-10H,3-8H2,1-2H3,(H,13,15,16).
What are the key properties of 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 279.35 g/mol, XLogP of -0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112944713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).