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

C21H21N7O — CID 112957368

IUPAC3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cnnc(Nc3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C21H21N7O/c1-29-19-8-3-2-7-18(19)27-9-11-28(12-10-27)20-15-23-26-21(25-20)24-17-6-4-5-16(13-17)14-22/h2-8,13,15H,9-12H2,1H3,(H,24,25,26)
InChIKeyPGSYMAIBFCOXBE-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.82
Rot. Bonds5

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

3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112957368) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112957368
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(c2cnnc(Nc3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C21H21N7O/c1-29-19-8-3-2-7-18(19)27-9-11-28(12-10-27)20-15-23-26-21(25-20)24-17-6-4-5-16(13-17)14-22/h2-8,13,15H,9-12H2,1H3,(H,24,25,26)
InChIKeyPGSYMAIBFCOXBE-UHFFFAOYSA-N
XLogP2.82
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
3-[[5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112946298
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108
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-(3-methoxyphenyl)-1,2,4-triazin-3-amine
CID 112946238
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylphenyl)-1,2,4-triazin-3-amine
CID 112957426
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863109
N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
3-[[5-(2-propan-2-yloxyanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112967806

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112957368) is 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile is COc1ccccc1N1CCN(c2cnnc(Nc3cccc(C#N)c3)n2)CC1.
What is the InChIKey of 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is PGSYMAIBFCOXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-29-19-8-3-2-7-18(19)27-9-11-28(12-10-27)20-15-23-26-21(25-20)24-17-6-4-5-16(13-17)14-22/h2-8,13,15H,9-12H2,1H3,(H,24,25,26).
What are the key properties of 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112957368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).