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

C20H20N6O2 — CID 112946795

IUPAC4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nncc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C20H20N6O2/c27-15-25-10-12-26(13-11-25)20-23-19(14-21-24-20)22-16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,22,23,24)
InChIKeyHSNNCNVZNCJBKA-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.69
Rot. Bonds6

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

4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946795) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946795
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nncc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C20H20N6O2/c27-15-25-10-12-26(13-11-25)20-23-19(14-21-24-20)22-16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,22,23,24)
InChIKeyHSNNCNVZNCJBKA-UHFFFAOYSA-N
XLogP2.69
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946795) is 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nncc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is HSNNCNVZNCJBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-15-25-10-12-26(13-11-25)20-23-19(14-21-24-20)22-16-6-8-18(9-7-16)28-17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,22,23,24).
What are the key properties of 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 376.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).