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

C14H14BrN5O5 — CID 135412102

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O
InChIInChI=1S/C14H14BrN5O5/c1-25-10-5-7(4-8(15)12(10)22)6-16-19-11(21)3-2-9-13(23)17-14(24)20-18-9/h4-6,22H,2-3H2,1H3,(H,19,21)(H2,17,20,23,24)/b16-6+
InChIKeyBOSKPTPTGMRXOM-OMCISZLKSA-N
MW412.20 g/mol
LogP0.02
Rot. Bonds6

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

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 135412102) has the molecular formula C14H14BrN5O5 and a molecular weight of 412.20 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID135412102
Molecular FormulaC14H14BrN5O5
Molecular Weight412.20 g/mol
Exact Mass411.02
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O
InChIInChI=1S/C14H14BrN5O5/c1-25-10-5-7(4-8(15)12(10)22)6-16-19-11(21)3-2-9-13(23)17-14(24)20-18-9/h4-6,22H,2-3H2,1H3,(H,19,21)(H2,17,20,23,24)/b16-6+
InChIKeyBOSKPTPTGMRXOM-OMCISZLKSA-N
XLogP0.02
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 50.02
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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Related Compounds

N'-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanohydrazide
CID 6865289
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]propanohydrazide
CID 135412038
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanohydrazide
CID 135439786
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 6865281
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135412036
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135520034
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135520067
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137007108
(E)-4-((3-bromo-4-hydroxy-5-methoxybenzylidene)amino)-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135688583
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide
CID 135412099
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 687804

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 135412102) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is COc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is BOSKPTPTGMRXOM-OMCISZLKSA-N. The full InChI is InChI=1S/C14H14BrN5O5/c1-25-10-5-7(4-8(15)12(10)22)6-16-19-11(21)3-2-9-13(23)17-14(24)20-18-9/h4-6,22H,2-3H2,1H3,(H,19,21)(H2,17,20,23,24)/b16-6+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 412.20 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 135412102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).