3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C10H8BrN5O2 — CID 135689680

IUPAC3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2cc(Br)ccc2O)[nH]1
InChIInChI=1S/C10H8BrN5O2/c11-7-1-2-8(17)6(3-7)4-12-15-10-14-9(18)5-13-16-10/h1-5,17H,(H2,14,15,16,18)/b12-4+
InChIKeyBQXOGORSLSEDPX-UUILKARUSA-N
MW310.11 g/mol
LogP1.08
Rot. Bonds3

About 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135689680) has the molecular formula C10H8BrN5O2 and a molecular weight of 310.11 g/mol. Its IUPAC name is 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135689680
Molecular FormulaC10H8BrN5O2
Molecular Weight310.11 g/mol
Exact Mass308.99
IUPAC Name3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2cc(Br)ccc2O)[nH]1
InChIInChI=1S/C10H8BrN5O2/c11-7-1-2-8(17)6(3-7)4-12-15-10-14-9(18)5-13-16-10/h1-5,17H,(H2,14,15,16,18)/b12-4+
InChIKeyBQXOGORSLSEDPX-UUILKARUSA-N
XLogP1.08
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
CID 135409268
N'-(5-Bromo-2-hydroxybenzylidene)acetohydrazide
CID 135627846
2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135516474
(E)-4-amino-3-(2-(5-bromo-2-hydroxybenzylidene)hydrazinyl)-6-(tert-butyl)-1,2,4-triazin-5(4H)-one
CID 135517162
N-[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl]carbamoylcarboxamide
CID 135410307
N'',N'''-Bis(5-bromo-2-hydroxybenzylidene)carbonohydrazide
CID 135429959
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
CID 135538072
N'~1~-[(5-Bromo-2-hydroxyphenyl)methylene]-2-cyanoacetohydrazide
CID 135567720
3-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135567687
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135689680) is 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/c2cc(Br)ccc2O)[nH]1.
What is the InChIKey of 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is BQXOGORSLSEDPX-UUILKARUSA-N. The full InChI is InChI=1S/C10H8BrN5O2/c11-7-1-2-8(17)6(3-7)4-12-15-10-14-9(18)5-13-16-10/h1-5,17H,(H2,14,15,16,18)/b12-4+.
What are the key properties of 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 310.11 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135689680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).