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

C15H16BrN5O5 — CID 135532173

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O
InChIInChI=1S/C15H16BrN5O5/c1-2-26-11-6-8(5-9(16)13(11)23)7-17-20-12(22)4-3-10-14(24)18-15(25)21-19-10/h5-7,23H,2-4H2,1H3,(H,20,22)(H2,18,21,24,25)/b17-7+
InChIKeyNSYCKPJLIHXXDS-REZTVBANSA-N
MW426.23 g/mol
LogP0.41
Rot. Bonds7

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

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 135532173) has the molecular formula C15H16BrN5O5 and a molecular weight of 426.23 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID135532173
Molecular FormulaC15H16BrN5O5
Molecular Weight426.23 g/mol
Exact Mass425.03
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O
InChIInChI=1S/C15H16BrN5O5/c1-2-26-11-6-8(5-9(16)13(11)23)7-17-20-12(22)4-3-10-14(24)18-15(25)21-19-10/h5-7,23H,2-4H2,1H3,(H,20,22)(H2,18,21,24,25)/b17-7+
InChIKeyNSYCKPJLIHXXDS-REZTVBANSA-N
XLogP0.41
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 50.41
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-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 135532173) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is CCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is NSYCKPJLIHXXDS-REZTVBANSA-N. The full InChI is InChI=1S/C15H16BrN5O5/c1-2-26-11-6-8(5-9(16)13(11)23)7-17-20-12(22)4-3-10-14(24)18-15(25)21-19-10/h5-7,23H,2-4H2,1H3,(H,20,22)(H2,18,21,24,25)/b17-7+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 426.23 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 135532173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).