4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

C15H17ClN6O — CID 112946493

IUPAC4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnnc(NCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C15H17ClN6O/c16-13-3-1-12(2-4-13)9-17-15-19-14(10-18-20-15)22-7-5-21(11-23)6-8-22/h1-4,10-11H,5-9H2,(H,17,19,20)
InChIKeyIFRIJHFBYRDIBX-UHFFFAOYSA-N
MW332.80 g/mol
LogP1.42
Rot. Bonds5

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

4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946493) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946493
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnnc(NCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C15H17ClN6O/c16-13-3-1-12(2-4-13)9-17-15-19-14(10-18-20-15)22-7-5-21(11-23)6-8-22/h1-4,10-11H,5-9H2,(H,17,19,20)
InChIKeyIFRIJHFBYRDIBX-UHFFFAOYSA-N
XLogP1.42
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 51.42
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-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888512
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504
4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112939694
5-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950640
N-[(4-chlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112950606
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950042
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
5-(azepan-1-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
CID 112952675

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946493) is 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cnnc(NCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is IFRIJHFBYRDIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c16-13-3-1-12(2-4-13)9-17-15-19-14(10-18-20-15)22-7-5-21(11-23)6-8-22/h1-4,10-11H,5-9H2,(H,17,19,20).
What are the key properties of 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 332.80 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).