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

C13H11Br2N5O4 — CID 1183126

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H11Br2N5O4/c14-7-3-6(4-8(15)11(7)22)5-16-19-10(21)2-1-9-12(23)17-13(24)20-18-9/h3-5,22H,1-2H2,(H,19,21)(H2,17,20,23,24)
InChIKeyWQVCBMQEWDLMKP-UHFFFAOYSA-N
MW461.07 g/mol
LogP0.77
Rot. Bonds5

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

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 1183126) has the molecular formula C13H11Br2N5O4 and a molecular weight of 461.07 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID1183126
Molecular FormulaC13H11Br2N5O4
Molecular Weight461.07 g/mol
Exact Mass458.92
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H11Br2N5O4/c14-7-3-6(4-8(15)11(7)22)5-16-19-10(21)2-1-9-12(23)17-13(24)20-18-9/h3-5,22H,1-2H2,(H,19,21)(H2,17,20,23,24)
InChIKeyWQVCBMQEWDLMKP-UHFFFAOYSA-N
XLogP0.77
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.07
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 1183126) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is WQVCBMQEWDLMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N5O4/c14-7-3-6(4-8(15)11(7)22)5-16-19-10(21)2-1-9-12(23)17-13(24)20-18-9/h3-5,22H,1-2H2,(H,19,21)(H2,17,20,23,24).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 461.07 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 1183126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).