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

C12H16N4OS — CID 135412190

IUPAC6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium
SMILESC[NH2+]C.O=c1[nH]c([S-])nnc1Cc1ccccc1
InChIInChI=1S/C10H9N3OS.C2H7N/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2,(H2,11,13,14,15);3H,1-2H3
InChIKeyMTDOHKZREDKQFN-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.53
Rot. Bonds2

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

6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium (PubChem CID 135412190) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium.

Molecular Properties

Compound Name6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium
PubChem CID135412190
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium
SMILESC[NH2+]C.O=c1[nH]c([S-])nnc1Cc1ccccc1
InChIInChI=1S/C10H9N3OS.C2H7N/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2,(H2,11,13,14,15);3H,1-2H3
InChIKeyMTDOHKZREDKQFN-UHFFFAOYSA-N
XLogP-0.53
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.53
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;dimethylazanium?
The IUPAC name of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium (CID 135412190) is 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium.
What is the SMILES notation for 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium?
The canonical SMILES for 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium is C[NH2+]C.O=c1[nH]c([S-])nnc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium?
The InChIKey is MTDOHKZREDKQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS.C2H7N/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2,(H2,11,13,14,15);3H,1-2H3.
What are the key properties of 6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium?
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium has a molecular weight of 264.35 g/mol, XLogP of -0.53, 2 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;dimethylazanium is sourced from PubChem (CID 135412190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).