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

C16H18N6 — CID 112961346

IUPAC2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCCCCC2)n1
InChIInChI=1S/C16H18N6/c17-11-13-7-3-4-8-14(13)19-16-20-15(12-18-21-16)22-9-5-1-2-6-10-22/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20,21)
InChIKeyQJGBJWUAYMDQSG-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.87
Rot. Bonds3

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

2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112961346) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112961346
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCCCCC2)n1
InChIInChI=1S/C16H18N6/c17-11-13-7-3-4-8-14(13)19-16-20-15(12-18-21-16)22-9-5-1-2-6-10-22/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20,21)
InChIKeyQJGBJWUAYMDQSG-UHFFFAOYSA-N
XLogP2.87
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(azepan-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

2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955662
2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957619
5-(azepan-1-yl)-N-(2-bromophenyl)-1,2,4-triazin-3-amine
CID 112961320
N-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941149
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
N-(2,6-dichlorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941981
N-(3-chloro-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941152
2-[[3-(2-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965838
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
2-[(3-anilino-1,2,4-triazin-5-yl)amino]benzonitrile
CID 112961729
N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945916

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112961346) is 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nncc(N2CCCCCC2)n1.
What is the InChIKey of 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is QJGBJWUAYMDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c17-11-13-7-3-4-8-14(13)19-16-20-15(12-18-21-16)22-9-5-1-2-6-10-22/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20,21).
What are the key properties of 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).