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

C15H17ClN6O2 — CID 112946585

IUPAC4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2nncc(N3CCN(C=O)CC3)n2)cc1Cl
InChIInChI=1S/C15H17ClN6O2/c1-24-13-3-2-11(8-12(13)16)18-15-19-14(9-17-20-15)22-6-4-21(10-23)5-7-22/h2-3,8-10H,4-7H2,1H3,(H,18,19,20)
InChIKeyYRHOMBVERXTQFG-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.56
Rot. Bonds5

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

4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946585) has the molecular formula C15H17ClN6O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946585
Molecular FormulaC15H17ClN6O2
Molecular Weight348.79 g/mol
Exact Mass348.11
IUPAC Name4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Nc2nncc(N3CCN(C=O)CC3)n2)cc1Cl
InChIInChI=1S/C15H17ClN6O2/c1-24-13-3-2-11(8-12(13)16)18-15-19-14(9-17-20-15)22-6-4-21(10-23)5-7-22/h2-3,8-10H,4-7H2,1H3,(H,18,19,20)
InChIKeyYRHOMBVERXTQFG-UHFFFAOYSA-N
XLogP1.56
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047
N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
CID 112956522
4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914586
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946592
4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946569
N-(3,4-dichlorophenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942728
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961665

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946585) is 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is COc1ccc(Nc2nncc(N3CCN(C=O)CC3)n2)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is YRHOMBVERXTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O2/c1-24-13-3-2-11(8-12(13)16)18-15-19-14(9-17-20-15)22-6-4-21(10-23)5-7-22/h2-3,8-10H,4-7H2,1H3,(H,18,19,20).
What are the key properties of 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 348.79 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).