4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

C11H16N6O — CID 112939694

IUPAC4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESC=CCNc1nncc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C11H16N6O/c1-2-3-12-11-14-10(8-13-15-11)17-6-4-16(9-18)5-7-17/h2,8-9H,1,3-7H2,(H,12,14,15)
InChIKeySPEIBZALDBUECS-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.25
Rot. Bonds5

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

4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112939694) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112939694
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESC=CCNc1nncc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C11H16N6O/c1-2-3-12-11-14-10(8-13-15-11)17-6-4-16(9-18)5-7-17/h2,8-9H,1,3-7H2,(H,12,14,15)
InChIKeySPEIBZALDBUECS-UHFFFAOYSA-N
XLogP-0.25
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112939679
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-prop-2-enyl-1,2,4-triazin-3-amine
CID 112939742
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946569
4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112854888
4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946592
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
3-N-prop-2-enyl-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938292
4-(4-ethylpiperazin-1-yl)-N-prop-2-enylpyrimidin-2-amine
CID 112882670

Frequently Asked Questions

What is the IUPAC name of 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112939694) is 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is C=CCNc1nncc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is SPEIBZALDBUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-2-3-12-11-14-10(8-13-15-11)17-6-4-16(9-18)5-7-17/h2,8-9H,1,3-7H2,(H,12,14,15).
What are the key properties of 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112939694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).