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

C15H15N5O3S — CID 6870132

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1
InChIInChI=1S/C15H15N5O3S/c1-10(7-11-5-3-2-4-6-11)8-16-18-12(21)9-24-14-13(22)17-15(23)20-19-14/h2-8H,9H2,1H3,(H,18,21)(H2,17,20,22,23)/b10-7+,16-8+
InChIKeyCKANJGIRYWGERQ-YHQUMQLZSA-N
MW345.38 g/mol
LogP0.76
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6870132) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID6870132
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
SMILESCC(/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1
InChIInChI=1S/C15H15N5O3S/c1-10(7-11-5-3-2-4-6-11)8-16-18-12(21)9-24-14-13(22)17-15(23)20-19-14/h2-8H,9H2,1H3,(H,18,21)(H2,17,20,22,23)/b10-7+,16-8+
InChIKeyCKANJGIRYWGERQ-YHQUMQLZSA-N
XLogP0.76
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (CID 6870132) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-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)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is CC(/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is CKANJGIRYWGERQ-YHQUMQLZSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10(7-11-5-3-2-4-6-11)8-16-18-12(21)9-24-14-13(22)17-15(23)20-19-14/h2-8H,9H2,1H3,(H,18,21)(H2,17,20,22,23)/b10-7+,16-8+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 345.38 g/mol, XLogP of 0.76, 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)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6870132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).