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

C16H19FN6O — CID 112946504

IUPAC4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnnc(NCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C16H19FN6O/c17-14-3-1-13(2-4-14)5-6-18-16-20-15(11-19-21-16)23-9-7-22(12-24)8-10-23/h1-4,11-12H,5-10H2,(H,18,20,21)
InChIKeyYORSETGUSBFEHX-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.94
Rot. Bonds6

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

4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946504) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946504
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnnc(NCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C16H19FN6O/c17-14-3-1-13(2-4-14)5-6-18-16-20-15(11-19-21-16)23-9-7-22(12-24)8-10-23/h1-4,11-12H,5-10H2,(H,18,20,21)
InChIKeyYORSETGUSBFEHX-UHFFFAOYSA-N
XLogP0.94
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-5-morpholin-4-yl-1,2,4-triazin-3-amine
CID 112944060
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112953780
4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112939694
5-(azepan-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
CID 112952983
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
5-(4-ethylpiperazin-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
CID 112946149
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
N-(2-phenylethyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112952966
5-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazin-3-amine
CID 112953804
N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112943154
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950042

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946504) is 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cnnc(NCCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is YORSETGUSBFEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c17-14-3-1-13(2-4-14)5-6-18-16-20-15(11-19-21-16)23-9-7-22(12-24)8-10-23/h1-4,11-12H,5-10H2,(H,18,20,21).
What are the key properties of 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 330.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).