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

C12H13N7O — CID 80919030

IUPAC4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
SMILESCOc1nc(NN)nc(N(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H13N7O/c1-19(9-5-3-8(7-13)4-6-9)11-15-10(18-14)16-12(17-11)20-2/h3-6H,14H2,1-2H3,(H,15,16,17,18)
InChIKeyQFICJAYVFYPVCB-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.81
Rot. Bonds4

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

4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile (PubChem CID 80919030) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
PubChem CID80919030
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
SMILESCOc1nc(NN)nc(N(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H13N7O/c1-19(9-5-3-8(7-13)4-6-9)11-15-10(18-14)16-12(17-11)20-2/h3-6H,14H2,1-2H3,(H,15,16,17,18)
InChIKeyQFICJAYVFYPVCB-UHFFFAOYSA-N
XLogP0.81
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.81
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'}

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Related Compounds

4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80823877
4-hydrazinyl-6-methoxy-N-methyl-N-phenyl-1,3,5-triazin-2-amine
CID 80927383
4-ethoxy-6-hydrazinyl-N-methyl-N-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 80908177
6-hydrazinyl-2-N,4-N,4-N-trimethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 80927617
N-benzyl-4-hydrazinyl-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80917380
2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 80930123
2-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]oxy]benzonitrile
CID 80918439
4-hydrazinyl-6-methoxy-N-methyl-N-(pyridin-3-ylmethyl)-1,3,5-triazin-2-amine
CID 80906839
4-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80928587
4-[[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]methyl]benzonitrile
CID 80904070
4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
CID 104606073
N-(1-cyclopropylethyl)-4-hydrazinyl-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80907357

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The IUPAC name of 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile (CID 80919030) is 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile is COc1nc(NN)nc(N(C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
The InChIKey is QFICJAYVFYPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O/c1-19(9-5-3-8(7-13)4-6-9)11-15-10(18-14)16-12(17-11)20-2/h3-6H,14H2,1-2H3,(H,15,16,17,18).
What are the key properties of 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile?
4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 80919030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).