2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide

C14H13N5O3S — CID 5347057

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1
InChIInChI=1S/C14H13N5O3S/c20-11(9-23-13-12(21)16-14(22)19-18-13)17-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,20)(H2,16,19,21,22)/b7-4-,15-8+
InChIKeyOWJDEXJMHRUAKK-ORWRBEDVSA-N
MW331.36 g/mol
LogP0.37
Rot. Bonds6

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 5347057) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID5347057
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1
InChIInChI=1S/C14H13N5O3S/c20-11(9-23-13-12(21)16-14(22)19-18-13)17-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,20)(H2,16,19,21,22)/b7-4-,15-8+
InChIKeyOWJDEXJMHRUAKK-ORWRBEDVSA-N
XLogP0.37
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 136904646
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide
CID 6802092
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136911152
N-(cinnamylideneamino)-2-phenylacetamide
CID 562559
2-(4-methylquinolin-2-yl)sulfanyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 25251087
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603
trimethyl-[2-oxo-2-[2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]azanium
CID 173017533
3-[3-oxo-3-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]propyl]sulfanyl-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]propanamide
CID 92529742
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338639

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide (CID 5347057) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is OWJDEXJMHRUAKK-ORWRBEDVSA-N. The full InChI is InChI=1S/C14H13N5O3S/c20-11(9-23-13-12(21)16-14(22)19-18-13)17-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,20)(H2,16,19,21,22)/b7-4-,15-8+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 331.36 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 5347057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).