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

C12H11N5O4S — CID 135412057

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O
InChIInChI=1S/C12H11N5O4S/c18-8-4-2-1-3-7(8)5-13-15-9(19)6-22-11-10(20)14-12(21)17-16-11/h1-5,18H,6H2,(H,15,19)(H2,14,17,20,21)/b13-5+
InChIKeyADEPMQHQGIOXCL-WLRTZDKTSA-N
MW321.32 g/mol
LogP-0.59
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135412057) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135412057
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O
InChIInChI=1S/C12H11N5O4S/c18-8-4-2-1-3-7(8)5-13-15-9(19)6-22-11-10(20)14-12(21)17-16-11/h1-5,18H,6H2,(H,15,19)(H2,14,17,20,21)/b13-5+
InChIKeyADEPMQHQGIOXCL-WLRTZDKTSA-N
XLogP-0.59
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135412057) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ADEPMQHQGIOXCL-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H11N5O4S/c18-8-4-2-1-3-7(8)5-13-15-9(19)6-22-11-10(20)14-12(21)17-16-11/h1-5,18H,6H2,(H,15,19)(H2,14,17,20,21)/b13-5+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 321.32 g/mol, XLogP of -0.59, 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)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135412057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).