3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile

C16H19N7 — CID 112946298

IUPAC3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCCN1CCN(c2cnnc(Nc3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C16H19N7/c1-2-22-6-8-23(9-7-22)15-12-18-21-16(20-15)19-14-5-3-4-13(10-14)11-17/h3-5,10,12H,2,6-9H2,1H3,(H,19,20,21)
InChIKeyGAQRGULCOTUTGN-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.63
Rot. Bonds4

About 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile

3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112946298) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112946298
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCCN1CCN(c2cnnc(Nc3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C16H19N7/c1-2-22-6-8-23(9-7-22)15-12-18-21-16(20-15)19-14-5-3-4-13(10-14)11-17/h3-5,10,12H,2,6-9H2,1H3,(H,19,20,21)
InChIKeyGAQRGULCOTUTGN-UHFFFAOYSA-N
XLogP1.63
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957368
5-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-1,2,4-triazin-3-amine
CID 112946238
3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953224
5-(4-ethylpiperazin-1-yl)-N-(4-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112946268
4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914293
5-(4-ethylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
CID 112946282
ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957087
N-(3-bromophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945917
N-(3-methylphenyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957221
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylphenyl)-1,2,4-triazin-3-amine
CID 112957426
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112946298) is 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is CCN1CCN(c2cnnc(Nc3cccc(C#N)c3)n2)CC1.
What is the InChIKey of 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is GAQRGULCOTUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7/c1-2-22-6-8-23(9-7-22)15-12-18-21-16(20-15)19-14-5-3-4-13(10-14)11-17/h3-5,10,12H,2,6-9H2,1H3,(H,19,20,21).
What are the key properties of 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 309.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112946298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).