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

C13H13N5O5 — CID 135412120

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C13H13N5O5/c19-8-2-1-7(10(20)5-8)6-14-17-11(21)4-3-9-12(22)15-13(23)18-16-9/h1-2,5-6,19-20H,3-4H2,(H,17,21)(H2,15,18,22,23)/b14-6+
InChIKeyOJDCCZBNZULHTC-MKMNVTDBSA-N
MW319.28 g/mol
LogP-1.05
Rot. Bonds5

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 135412120) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID135412120
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C13H13N5O5/c19-8-2-1-7(10(20)5-8)6-14-17-11(21)4-3-9-12(22)15-13(23)18-16-9/h1-2,5-6,19-20H,3-4H2,(H,17,21)(H2,15,18,22,23)/b14-6+
InChIKeyOJDCCZBNZULHTC-MKMNVTDBSA-N
XLogP-1.05
TPSA160.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Analyze N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 135412120) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is OJDCCZBNZULHTC-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O5/c19-8-2-1-7(10(20)5-8)6-14-17-11(21)4-3-9-12(22)15-13(23)18-16-9/h1-2,5-6,19-20H,3-4H2,(H,17,21)(H2,15,18,22,23)/b14-6+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 319.28 g/mol, XLogP of -1.05, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 135412120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).