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

C12H10N6O6S — CID 135412126

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N6O6S/c19-8-2-1-6(3-7(8)18(23)24)4-13-15-9(20)5-25-11-10(21)14-12(22)17-16-11/h1-4,19H,5H2,(H,15,20)(H2,14,17,21,22)/b13-4+
InChIKeyPJRLFSPWYDHYGI-YIXHJXPBSA-N
MW366.32 g/mol
LogP-0.69
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 135412126) has the molecular formula C12H10N6O6S and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID135412126
Molecular FormulaC12H10N6O6S
Molecular Weight366.32 g/mol
Exact Mass366.04
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N6O6S/c19-8-2-1-6(3-7(8)18(23)24)4-13-15-9(20)5-25-11-10(21)14-12(22)17-16-11/h1-4,19H,5H2,(H,15,20)(H2,14,17,21,22)/b13-4+
InChIKeyPJRLFSPWYDHYGI-YIXHJXPBSA-N
XLogP-0.69
TPSA183.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 135412126) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is PJRLFSPWYDHYGI-YIXHJXPBSA-N. The full InChI is InChI=1S/C12H10N6O6S/c19-8-2-1-6(3-7(8)18(23)24)4-13-15-9(20)5-25-11-10(21)14-12(22)17-16-11/h1-4,19H,5H2,(H,15,20)(H2,14,17,21,22)/b13-4+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 366.32 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135412126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).