N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide

C11H10N4O2S — CID 2894505

IUPACN-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H10N4O2S/c1-6(16)12-8-5-3-2-4-7(8)9-10(17)13-11(18)15-14-9/h2-5H,1H3,(H,12,16)(H2,13,15,17,18)
InChIKeyQFZMBKAZUWMHND-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.45
Rot. Bonds2

About N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide

N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 2894505) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID2894505
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC NameN-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H10N4O2S/c1-6(16)12-8-5-3-2-4-7(8)9-10(17)13-11(18)15-14-9/h2-5H,1H3,(H,12,16)(H2,13,15,17,18)
InChIKeyQFZMBKAZUWMHND-UHFFFAOYSA-N
XLogP1.45
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 2894505) is N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide is CC(=O)Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is QFZMBKAZUWMHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-6(16)12-8-5-3-2-4-7(8)9-10(17)13-11(18)15-14-9/h2-5H,1H3,(H,12,16)(H2,13,15,17,18).
What are the key properties of N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 262.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 2894505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).