6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine

C20H20Br2FN11 — CID 159060859

IUPAC6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine
SMILESNN.NNc1ncnnc1-c1ccc(Br)cc1.[2H]CF.[C-]#[N+]c1ncnnc1-c1ccc(Br)cc1
InChIInChI=1S/C10H5BrN4.C9H8BrN5.CH3F.H4N2/c1-12-10-9(15-14-6-13-10)7-2-4-8(11)5-3-7;10-7-3-1-6(2-4-7)8-9(14-11)12-5-13-15-8;2*1-2/h2-6H;1-5H,11H2,(H,12,13,14);1H3;1-2H2/i;;1D;
InChIKeyJYLIIYYLXMNUNI-XZVVQQHRSA-N
MW594.27 g/mol
LogP3.84
Rot. Bonds3

About 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine

6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine (PubChem CID 159060859) has the molecular formula C20H20Br2FN11 and a molecular weight of 594.27 g/mol. Its IUPAC name is 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine
PubChem CID159060859
Molecular FormulaC20H20Br2FN11
Molecular Weight594.27 g/mol
Exact Mass592.03
IUPAC Name6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine
SMILESNN.NNc1ncnnc1-c1ccc(Br)cc1.[2H]CF.[C-]#[N+]c1ncnnc1-c1ccc(Br)cc1
InChIInChI=1S/C10H5BrN4.C9H8BrN5.CH3F.H4N2/c1-12-10-9(15-14-6-13-10)7-2-4-8(11)5-3-7;10-7-3-1-6(2-4-7)8-9(14-11)12-5-13-15-8;2*1-2/h2-6H;1-5H,11H2,(H,12,13,14);1H3;1-2H2/i;;1D;
InChIKeyJYLIIYYLXMNUNI-XZVVQQHRSA-N
XLogP3.84
TPSA171.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.27
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromophenyl)-1,2,4-triazin-5-amine
CID 116822965
6-(4-fluorophenyl)-N-methyl-1,2,4-triazin-5-amine
CID 116823124
6-(3,4-difluorophenyl)-N-methyl-1,2,4-triazin-5-amine
CID 116823159
3-(4-bromophenyl)-4-methylpyridazine
CID 162440611
[3-(4-bromo-3-fluorophenyl)pyrazin-2-yl]hydrazine
CID 112559522
3-(4-bromophenyl)-1,2,4,5-tetrazine
CID 642839
6-(4-fluorophenyl)-1,2,4-triazin-5-amine
CID 116822964
2-(4-tert-butylphenyl)-3-isocyanopyrazine
CID 88858074
[6-(4-methylphenyl)-3-phenyl-1,2,4-triazin-5-yl]hydrazine
CID 6405039
6-(4-methoxyphenyl)-1,2,4-triazin-5-amine
CID 116822966
[3-(4-chlorophenyl)pyrazin-2-yl]hydrazine
CID 13199872
[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazine
CID 62250495

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine?
The IUPAC name of 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine (CID 159060859) is 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine.
What is the SMILES notation for 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine?
The canonical SMILES for 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine is NN.NNc1ncnnc1-c1ccc(Br)cc1.[2H]CF.[C-]#[N+]c1ncnnc1-c1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine?
The InChIKey is JYLIIYYLXMNUNI-XZVVQQHRSA-N. The full InChI is InChI=1S/C10H5BrN4.C9H8BrN5.CH3F.H4N2/c1-12-10-9(15-14-6-13-10)7-2-4-8(11)5-3-7;10-7-3-1-6(2-4-7)8-9(14-11)12-5-13-15-8;2*1-2/h2-6H;1-5H,11H2,(H,12,13,14);1H3;1-2H2/i;;1D;.
What are the key properties of 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine?
6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine has a molecular weight of 594.27 g/mol, XLogP of 3.84, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-5-isocyano-1,2,4-triazine;[6-(4-bromophenyl)-1,2,4-triazin-5-yl]hydrazine;deuterio(fluoro)methane;hydrazine is sourced from PubChem (CID 159060859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).