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

C11H8BrClN6O4 — CID 135683932

IUPACN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C11H8BrClN6O4/c12-8-2-7(13)1-6(10(8)21)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+
InChIKeyNGEDGDINRWBZKZ-CRKCGEKBSA-N
MW403.58 g/mol
LogP1.46
Rot. Bonds5

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

N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 135683932) has the molecular formula C11H8BrClN6O4 and a molecular weight of 403.58 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID135683932
Molecular FormulaC11H8BrClN6O4
Molecular Weight403.58 g/mol
Exact Mass401.95
IUPAC NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C11H8BrClN6O4/c12-8-2-7(13)1-6(10(8)21)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+
InChIKeyNGEDGDINRWBZKZ-CRKCGEKBSA-N
XLogP1.46
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.46
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

N'-[(1E)-(5-chloro-2-hydroxyphenyl)methylene]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135439766
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 4267982
3-bromo-5-chloro-2-hydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135501463
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136757865
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
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 137247550
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 1935000
2-[[(4-Amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 2844503
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 4267983
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5187407
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135606427

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 135683932) is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-chloro-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(Cl)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NGEDGDINRWBZKZ-CRKCGEKBSA-N. The full InChI is InChI=1S/C11H8BrClN6O4/c12-8-2-7(13)1-6(10(8)21)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-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 403.58 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135683932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).