N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C11H9Br2N5O2 — CID 135606427

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H9Br2N5O2/c12-8-1-7(11(20)9(13)2-8)3-15-17-10(19)4-18-6-14-5-16-18/h1-3,5-6,20H,4H2,(H,17,19)/b15-3+
InChIKeyIANODUWFLQNNMR-CRKCGEKBSA-N
MW403.03 g/mol
LogP1.66
Rot. Bonds4

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 135606427) has the molecular formula C11H9Br2N5O2 and a molecular weight of 403.03 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID135606427
Molecular FormulaC11H9Br2N5O2
Molecular Weight403.03 g/mol
Exact Mass400.91
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H9Br2N5O2/c12-8-1-7(11(20)9(13)2-8)3-15-17-10(19)4-18-6-14-5-16-18/h1-3,5-6,20H,4H2,(H,17,19)/b15-3+
InChIKeyIANODUWFLQNNMR-CRKCGEKBSA-N
XLogP1.66
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.03
LogP ≤ 51.66
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
3,5-dibromo-2-hydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135511007
2,4-Dibromo-6-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135563568
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576422
2,4-Dibromo-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668420
2,4-dibromo-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135421767
2,4-dibromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 135452089
2-{(E)-[2-(4-amino-4H-1,2,4-triazol-3-yl)hydrazinylidene]methyl}-4,6-dibromophenol
CID 135505384
N-[(2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 1936259
2-[[(4-Amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol
CID 5079174
4-{(E)-[2-(4-amino-4H-1,2,4-triazol-3-yl)hydrazinylidene]methyl}-2,6-dibromophenol
CID 135403946
2,4-dibromo-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135448441

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 135606427) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is IANODUWFLQNNMR-CRKCGEKBSA-N. The full InChI is InChI=1S/C11H9Br2N5O2/c12-8-1-7(11(20)9(13)2-8)3-15-17-10(19)4-18-6-14-5-16-18/h1-3,5-6,20H,4H2,(H,17,19)/b15-3+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 403.03 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135606427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).