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

C13H13N5O4S — CID 110511019

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cccc(O)c1
InChIInChI=1S/C13H13N5O4S/c1-7(23-12-11(21)15-13(22)18-17-12)10(20)16-14-6-8-3-2-4-9(19)5-8/h2-7,19H,1H3,(H,16,20)(H2,15,18,21,22)/b14-6+
InChIKeyQZOIUJVSTRKNQW-MKMNVTDBSA-N
MW335.35 g/mol
LogP-0.21
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 110511019) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
PubChem CID110511019
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cccc(O)c1
InChIInChI=1S/C13H13N5O4S/c1-7(23-12-11(21)15-13(22)18-17-12)10(20)16-14-6-8-3-2-4-9(19)5-8/h2-7,19H,1H3,(H,16,20)(H2,15,18,21,22)/b14-6+
InChIKeyQZOIUJVSTRKNQW-MKMNVTDBSA-N
XLogP-0.21
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]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 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide (CID 110511019) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide is CC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cccc(O)c1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is QZOIUJVSTRKNQW-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-7(23-12-11(21)15-13(22)18-17-12)10(20)16-14-6-8-3-2-4-9(19)5-8/h2-7,19H,1H3,(H,16,20)(H2,15,18,21,22)/b14-6+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 335.35 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110511019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).