6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium

C14H20N4OS — CID 135412192

IUPAC6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium
SMILESCC[NH2+]CC.O=c1[nH]c([S-])nnc1Cc1ccccc1
InChIInChI=1S/C10H9N3OS.C4H11N/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7;1-3-5-4-2/h1-5H,6H2,(H2,11,13,14,15);5H,3-4H2,1-2H3
InChIKeyPQWIIEXETJUZOR-UHFFFAOYSA-N
MW292.41 g/mol
LogP0.25
Rot. Bonds4

About 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium

6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium (PubChem CID 135412192) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium.

Molecular Properties

Compound Name6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium
PubChem CID135412192
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium
SMILESCC[NH2+]CC.O=c1[nH]c([S-])nnc1Cc1ccccc1
InChIInChI=1S/C10H9N3OS.C4H11N/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7;1-3-5-4-2/h1-5H,6H2,(H2,11,13,14,15);5H,3-4H2,1-2H3
InChIKeyPQWIIEXETJUZOR-UHFFFAOYSA-N
XLogP0.25
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium?
The IUPAC name of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium (CID 135412192) is 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium.
What is the SMILES notation for 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium?
The canonical SMILES for 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium is CC[NH2+]CC.O=c1[nH]c([S-])nnc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium?
The InChIKey is PQWIIEXETJUZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS.C4H11N/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7;1-3-5-4-2/h1-5H,6H2,(H2,11,13,14,15);5H,3-4H2,1-2H3.
What are the key properties of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium?
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium has a molecular weight of 292.41 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium is sourced from PubChem (CID 135412192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).