N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide

C13H12BrN5O5 — CID 1182826

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O
InChIInChI=1S/C13H12BrN5O5/c1-24-9-3-6(2-7(14)11(9)21)5-15-18-10(20)4-8-12(22)16-13(23)19-17-8/h2-3,5,21H,4H2,1H3,(H,18,20)(H2,16,19,22,23)
InChIKeyRPLLRINTTLYTDT-UHFFFAOYSA-N
MW398.17 g/mol
LogP-0.37
Rot. Bonds5

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (PubChem CID 1182826) has the molecular formula C13H12BrN5O5 and a molecular weight of 398.17 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
PubChem CID1182826
Molecular FormulaC13H12BrN5O5
Molecular Weight398.17 g/mol
Exact Mass397.00
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O
InChIInChI=1S/C13H12BrN5O5/c1-24-9-3-6(2-7(14)11(9)21)5-15-18-10(20)4-8-12(22)16-13(23)19-17-8/h2-3,5,21H,4H2,1H3,(H,18,20)(H2,16,19,22,23)
InChIKeyRPLLRINTTLYTDT-UHFFFAOYSA-N
XLogP-0.37
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (CID 1182826) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is COc1cc(C=NNC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The InChIKey is RPLLRINTTLYTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O5/c1-24-9-3-6(2-7(14)11(9)21)5-15-18-10(20)4-8-12(22)16-13(23)19-17-8/h2-3,5,21H,4H2,1H3,(H,18,20)(H2,16,19,22,23).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide has a molecular weight of 398.17 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is sourced from PubChem (CID 1182826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).