2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile

C13H15N7O — CID 80930123

IUPAC2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile
SMILESCCOc1nc(NN)nc(N(C)c2ccccc2C#N)n1
InChIInChI=1S/C13H15N7O/c1-3-21-13-17-11(19-15)16-12(18-13)20(2)10-7-5-4-6-9(10)8-14/h4-7H,3,15H2,1-2H3,(H,16,17,18,19)
InChIKeyLERQJYBRUCXPQJ-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.20
Rot. Bonds5

About 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile

2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile (PubChem CID 80930123) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile
PubChem CID80930123
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile
SMILESCCOc1nc(NN)nc(N(C)c2ccccc2C#N)n1
InChIInChI=1S/C13H15N7O/c1-3-21-13-17-11(19-15)16-12(18-13)20(2)10-7-5-4-6-9(10)8-14/h4-7H,3,15H2,1-2H3,(H,16,17,18,19)
InChIKeyLERQJYBRUCXPQJ-UHFFFAOYSA-N
XLogP1.20
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]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

4-ethoxy-6-hydrazinyl-N-methyl-N-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 80908177
2-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]oxy]benzonitrile
CID 80918439
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852558
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852633
4-ethoxy-6-hydrazinyl-N-methyl-N-(2-methylbutan-2-yl)-1,3,5-triazin-2-amine
CID 80913146
4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80928587
2-[(6-hydrazinyl-2-pyridinyl)-methylamino]benzonitrile
CID 80926117
6-ethoxy-4-N-ethyl-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 80767664
4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile
CID 80904070
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80927875
4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 80919030
4-hydrazinyl-6-methoxy-N-methyl-N-phenyl-1,3,5-triazin-2-amine
CID 80927383

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The IUPAC name of 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile (CID 80930123) is 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile is CCOc1nc(NN)nc(N(C)c2ccccc2C#N)n1.
What is the InChIKey of 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The InChIKey is LERQJYBRUCXPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c1-3-21-13-17-11(19-15)16-12(18-13)20(2)10-7-5-4-6-9(10)8-14/h4-7H,3,15H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 80930123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).