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

C13H15N7O — CID 80904070

IUPAC4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile
SMILESCCOc1nc(NN)nc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C13H15N7O/c1-2-21-13-18-11(17-12(19-13)20-15)16-8-10-5-3-9(7-14)4-6-10/h3-6H,2,8,15H2,1H3,(H2,16,17,18,19,20)
InChIKeyMFDBVMUTEAHPFA-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.04
Rot. Bonds6

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

4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile (PubChem CID 80904070) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile
PubChem CID80904070
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile
SMILESCCOc1nc(NN)nc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C13H15N7O/c1-2-21-13-18-11(17-12(19-13)20-15)16-8-10-5-3-9(7-14)4-6-10/h3-6H,2,8,15H2,1H3,(H2,16,17,18,19,20)
InChIKeyMFDBVMUTEAHPFA-UHFFFAOYSA-N
XLogP1.04
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80928587
4-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 80738039
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80927875
4-ethoxy-6-hydrazinyl-N-(pyridin-2-ylmethyl)-1,3,5-triazin-2-amine
CID 80943283
4-ethoxy-N-(2-ethoxy-2-methylpropyl)-6-hydrazinyl-1,3,5-triazin-2-amine
CID 114944805
6-ethoxy-2-N-[(4-methoxyphenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80771579
6-ethoxy-2-N-[(4-fluorophenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80777450
N-(2,2-dimethylpropyl)-4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-amine
CID 80898695
N-(2,2-dimethylbutyl)-4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-amine
CID 103466753
4-ethoxy-6-hydrazinyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,5-triazin-2-amine
CID 80897139
4-ethoxy-6-hydrazinyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,5-triazin-2-amine
CID 80896902
4-ethoxy-6-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,5-triazin-2-amine
CID 80914033

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile (CID 80904070) is 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile is CCOc1nc(NN)nc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile?
The InChIKey is MFDBVMUTEAHPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c1-2-21-13-18-11(17-12(19-13)20-15)16-8-10-5-3-9(7-14)4-6-10/h3-6H,2,8,15H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile?
4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 80904070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).