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

C20H19N7 — CID 112955514

IUPAC2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H19N7/c21-14-16-6-4-5-9-18(16)23-20-24-19(15-22-25-20)27-12-10-26(11-13-27)17-7-2-1-3-8-17/h1-9,15H,10-13H2,(H,23,24,25)
InChIKeyOQJYJPDFTFWCTE-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.81
Rot. Bonds4

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

2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112955514) has the molecular formula C20H19N7 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112955514
Molecular FormulaC20H19N7
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H19N7/c21-14-16-6-4-5-9-18(16)23-20-24-19(15-22-25-20)27-12-10-26(11-13-27)17-7-2-1-3-8-17/h1-9,15H,10-13H2,(H,23,24,25)
InChIKeyOQJYJPDFTFWCTE-UHFFFAOYSA-N
XLogP2.81
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile with MolForge

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Related Compounds

2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955662
2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112961346
2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957619
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
N-(2,4-difluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955512
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112901710
N-(4-tert-butylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955475
5-methyl-N-[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]-1,2-oxazol-3-amine
CID 112955521
N-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941149
2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112955514) is 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nncc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is OQJYJPDFTFWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7/c21-14-16-6-4-5-9-18(16)23-20-24-19(15-22-25-20)27-12-10-26(11-13-27)17-7-2-1-3-8-17/h1-9,15H,10-13H2,(H,23,24,25).
What are the key properties of 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112955514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).