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

C11H8Br2N6O4 — CID 136757865

IUPACN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H8Br2N6O4/c12-7-1-6(10(21)8(13)2-7)3-15-16-9(20)4-18-5-14-11(17-18)19(22)23/h1-3,5,21H,4H2,(H,16,20)/b15-3-
InChIKeyRFHRSMSCTMGLPE-CQPUUCJISA-N
MW448.03 g/mol
LogP1.57
Rot. Bonds5

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

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 136757865) has the molecular formula C11H8Br2N6O4 and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID136757865
Molecular FormulaC11H8Br2N6O4
Molecular Weight448.03 g/mol
Exact Mass445.90
IUPAC NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H8Br2N6O4/c12-7-1-6(10(21)8(13)2-7)3-15-16-9(20)4-18-5-14-11(17-18)19(22)23/h1-3,5,21H,4H2,(H,16,20)/b15-3-
InChIKeyRFHRSMSCTMGLPE-CQPUUCJISA-N
XLogP1.57
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-hydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135511007
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576422
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-[[(4-Amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol
CID 5079174
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5454052
2-(5-amino-1H-tetrazol-1-yl)-N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]acetohydrazide
CID 135536605
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135570834
N'-[(E)-[2-Hydroxy-3-(prop-2-EN-1-YL)phenyl]methylidene]-2-(3-nitro-1H-1,2,4-triazol-1-YL)acetohydrazide
CID 135683571
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136897204
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136897205

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 136757865) is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C\c1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is RFHRSMSCTMGLPE-CQPUUCJISA-N. The full InChI is InChI=1S/C11H8Br2N6O4/c12-7-1-6(10(21)8(13)2-7)3-15-16-9(20)4-18-5-14-11(17-18)19(22)23/h1-3,5,21H,4H2,(H,16,20)/b15-3-.
What are the key properties of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 448.03 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136757865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).