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

C14H14ClFN6O — CID 112946583

IUPAC4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnnc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C14H14ClFN6O/c15-11-7-10(1-2-12(11)16)18-14-19-13(8-17-20-14)22-5-3-21(9-23)4-6-22/h1-2,7-9H,3-6H2,(H,18,19,20)
InChIKeyONQFBNXNUSNAEI-UHFFFAOYSA-N
MW336.76 g/mol
LogP1.69
Rot. Bonds4

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

4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946583) has the molecular formula C14H14ClFN6O and a molecular weight of 336.76 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946583
Molecular FormulaC14H14ClFN6O
Molecular Weight336.76 g/mol
Exact Mass336.09
IUPAC Name4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cnnc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C14H14ClFN6O/c15-11-7-10(1-2-12(11)16)18-14-19-13(8-17-20-14)22-5-3-21(9-23)4-6-22/h1-2,7-9H,3-6H2,(H,18,19,20)
InChIKeyONQFBNXNUSNAEI-UHFFFAOYSA-N
XLogP1.69
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 51.69
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-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine
CID 112960286
N-(4-chlorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957601
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
N-(3,4-dichlorophenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942728
4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946569
N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946583) is 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cnnc(Nc3ccc(F)c(Cl)c3)n2)CC1.
What is the InChIKey of 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is ONQFBNXNUSNAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN6O/c15-11-7-10(1-2-12(11)16)18-14-19-13(8-17-20-14)22-5-3-21(9-23)4-6-22/h1-2,7-9H,3-6H2,(H,18,19,20).
What are the key properties of 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 336.76 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).