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

C12H10FN5O3S — CID 717903

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccccc1F
InChIInChI=1S/C12H10FN5O3S/c13-8-4-2-1-3-7(8)5-14-16-9(19)6-22-11-10(20)15-12(21)18-17-11/h1-5H,6H2,(H,16,19)(H2,15,18,20,21)
InChIKeyCSIOTNAEMXQAIY-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.16
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 717903) has the molecular formula C12H10FN5O3S and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
PubChem CID717903
Molecular FormulaC12H10FN5O3S
Molecular Weight323.31 g/mol
Exact Mass323.05
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccccc1F
InChIInChI=1S/C12H10FN5O3S/c13-8-4-2-1-3-7(8)5-14-16-9(19)6-22-11-10(20)15-12(21)18-17-11/h1-5H,6H2,(H,16,19)(H2,15,18,20,21)
InChIKeyCSIOTNAEMXQAIY-UHFFFAOYSA-N
XLogP-0.16
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.16
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-[(2-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide (CID 717903) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccccc1F.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide?
The InChIKey is CSIOTNAEMXQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O3S/c13-8-4-2-1-3-7(8)5-14-16-9(19)6-22-11-10(20)15-12(21)18-17-11/h1-5H,6H2,(H,16,19)(H2,15,18,20,21).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 323.31 g/mol, XLogP of -0.16, 5 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-[(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 717903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).