N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C11H10BrN5O2 — CID 135576422

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H10BrN5O2/c12-9-1-2-10(18)8(3-9)4-14-16-11(19)5-17-7-13-6-15-17/h1-4,6-7,18H,5H2,(H,16,19)/b14-4+
InChIKeyOFQWDOXQCHNPFO-LNKIKWGQSA-N
MW324.14 g/mol
LogP0.90
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 135576422) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID135576422
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H10BrN5O2/c12-9-1-2-10(18)8(3-9)4-14-16-11(19)5-17-7-13-6-15-17/h1-4,6-7,18H,5H2,(H,16,19)/b14-4+
InChIKeyOFQWDOXQCHNPFO-LNKIKWGQSA-N
XLogP0.90
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 50.90
H-Bond Donors ≤ 52
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

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
2-(5-aminotetrazol-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 6884643
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458836
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576420
[1,2,4]Triazol-1-yl-acetic acid (4-hydroxybenzylidene)hydrazide
CID 135576421
4-Bromo-2-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668416
2-{(E)-[2-(4-amino-4H-1,2,4-triazol-3-yl)hydrazinylidene]methyl}-4,6-dibromophenol
CID 135505384
N-[(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749054
2-(5-aminotetrazol-1-yl)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 1935860
N-[(2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 1936259

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 135576422) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is OFQWDOXQCHNPFO-LNKIKWGQSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c12-9-1-2-10(18)8(3-9)4-14-16-11(19)5-17-7-13-6-15-17/h1-4,6-7,18H,5H2,(H,16,19)/b14-4+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 324.14 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135576422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).