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

C14H15ClN6O — CID 112946753

IUPAC4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nncc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C14H15ClN6O/c15-11-1-3-12(4-2-11)17-13-9-16-19-14(18-13)21-7-5-20(10-22)6-8-21/h1-4,9-10H,5-8H2,(H,17,18,19)
InChIKeyJDRVIPGKKRZEBN-UHFFFAOYSA-N
MW318.77 g/mol
LogP1.55
Rot. Bonds4

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

4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946753) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946753
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nncc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C14H15ClN6O/c15-11-1-3-12(4-2-11)17-13-9-16-19-14(18-13)21-7-5-20(10-22)6-8-21/h1-4,9-10H,5-8H2,(H,17,18,19)
InChIKeyJDRVIPGKKRZEBN-UHFFFAOYSA-N
XLogP1.55
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 51.55
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-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946795
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112961512
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946667
4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946711
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
3-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-1,2,4-triazin-5-amine
CID 112946039
4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946660
3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine
CID 112961392
3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine
CID 112961460
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112957549

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946753) is 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nncc(Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is JDRVIPGKKRZEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O/c15-11-1-3-12(4-2-11)17-13-9-16-19-14(18-13)21-7-5-20(10-22)6-8-21/h1-4,9-10H,5-8H2,(H,17,18,19).
What are the key properties of 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 318.77 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).