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

C12H13N7O — CID 80928587

IUPAC4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESCCOc1nc(NN)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C12H13N7O/c1-2-20-12-17-10(16-11(18-12)19-14)15-9-5-3-8(7-13)4-6-9/h3-6H,2,14H2,1H3,(H2,15,16,17,18,19)
InChIKeyOCQPFLUTVVCKRH-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.17
Rot. Bonds5

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

4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile (PubChem CID 80928587) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
PubChem CID80928587
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESCCOc1nc(NN)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C12H13N7O/c1-2-20-12-17-10(16-11(18-12)19-14)15-9-5-3-8(7-13)4-6-9/h3-6H,2,14H2,1H3,(H2,15,16,17,18,19)
InChIKeyOCQPFLUTVVCKRH-UHFFFAOYSA-N
XLogP1.17
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.17
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-(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-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile
CID 80904070
3-[(4-hydrazinyl-6-propoxy-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80911513
4-[(4-ethyl-6-hydrazinylpyrimidin-2-yl)amino]benzonitrile
CID 94672705
4-ethoxy-6-hydrazinyl-N-(3-propan-2-ylphenyl)-1,3,5-triazin-2-amine
CID 80911422
N-(2,6-dichlorophenyl)-4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-amine
CID 80931014
6-ethoxy-4-N-ethyl-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762181
4-chloro-6-ethoxy-N-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 62859043
4-ethoxy-N-(2-fluorophenyl)-6-hydrazinyl-1,3,5-triazin-2-amine
CID 80928193
4-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112967663
4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
CID 146533029

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile (CID 80928587) is 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile is CCOc1nc(NN)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile?
The InChIKey is OCQPFLUTVVCKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O/c1-2-20-12-17-10(16-11(18-12)19-14)15-9-5-3-8(7-13)4-6-9/h3-6H,2,14H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile?
4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.17, 5 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]benzonitrile is sourced from PubChem (CID 80928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).