N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

C12H10Br2N6O4 — CID 135412127

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H10Br2N6O4/c13-6-1-5(2-7(14)9(6)22)3-16-18-8(21)4-15-10-11(23)17-12(24)20-19-10/h1-3,22H,4H2,(H,15,19)(H,18,21)(H2,17,20,23,24)/b16-3+
InChIKeyVTTUXEXFOGDSLT-HQYXKAPLSA-N
MW462.06 g/mol
LogP0.25
Rot. Bonds5

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 135412127) has the molecular formula C12H10Br2N6O4 and a molecular weight of 462.06 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID135412127
Molecular FormulaC12H10Br2N6O4
Molecular Weight462.06 g/mol
Exact Mass459.91
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H10Br2N6O4/c13-6-1-5(2-7(14)9(6)22)3-16-18-8(21)4-15-10-11(23)17-12(24)20-19-10/h1-3,22H,4H2,(H,15,19)(H,18,21)(H2,17,20,23,24)/b16-3+
InChIKeyVTTUXEXFOGDSLT-HQYXKAPLSA-N
XLogP0.25
TPSA152.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 50.25
H-Bond Donors ≤ 55
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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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110337000
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 687805
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 5497620
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 1183126
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135830610
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 687606
N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 110511780
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 1181956
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338704
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5392925

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 135412127) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is VTTUXEXFOGDSLT-HQYXKAPLSA-N. The full InChI is InChI=1S/C12H10Br2N6O4/c13-6-1-5(2-7(14)9(6)22)3-16-18-8(21)4-15-10-11(23)17-12(24)20-19-10/h1-3,22H,4H2,(H,15,19)(H,18,21)(H2,17,20,23,24)/b16-3+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 462.06 g/mol, XLogP of 0.25, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 135412127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).