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

C15H17ClN6O — CID 112946667

IUPAC4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nncc(NCc3ccccc3Cl)n2)CC1
InChIInChI=1S/C15H17ClN6O/c16-13-4-2-1-3-12(13)9-17-14-10-18-20-15(19-14)22-7-5-21(11-23)6-8-22/h1-4,10-11H,5-9H2,(H,17,19,20)
InChIKeyXAPAFKDUIFWXEW-UHFFFAOYSA-N
MW332.80 g/mol
LogP1.42
Rot. Bonds5

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

4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946667) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946667
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nncc(NCc3ccccc3Cl)n2)CC1
InChIInChI=1S/C15H17ClN6O/c16-13-4-2-1-3-12(13)9-17-14-10-18-20-15(19-14)22-7-5-21(11-23)6-8-22/h1-4,10-11H,5-9H2,(H,17,19,20)
InChIKeyXAPAFKDUIFWXEW-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-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946660
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946711
N-[(2-fluorophenyl)methyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112949572
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112945960
5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946795
N-[(2-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302685
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247
3-piperidin-1-yl-N-(pyridin-2-ylmethyl)-1,2,4-triazin-5-amine
CID 112942024
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942765

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946667) is 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nncc(NCc3ccccc3Cl)n2)CC1.
What is the InChIKey of 4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is XAPAFKDUIFWXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c16-13-4-2-1-3-12(13)9-17-14-10-18-20-15(19-14)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-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-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-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).