1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)

C6H4N6O2S2 — CID 54223050

IUPAC1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)
SMILESO=C(Sc1cn[nH]n1)C(=O)Sc1cn[nH]n1
InChIInChI=1S/C6H4N6O2S2/c13-5(15-3-1-7-11-9-3)6(14)16-4-2-8-12-10-4/h1-2H,(H,7,9,11)(H,8,10,12)
InChIKeyQDYLKBHUMJVKFL-UHFFFAOYSA-N
MW256.27 g/mol
LogP-0.14
Rot. Bonds2

About 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)

1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate) (PubChem CID 54223050) has the molecular formula C6H4N6O2S2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate).

Molecular Properties

Compound Name1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)
PubChem CID54223050
Molecular FormulaC6H4N6O2S2
Molecular Weight256.27 g/mol
Exact Mass255.98
IUPAC Name1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)
SMILESO=C(Sc1cn[nH]n1)C(=O)Sc1cn[nH]n1
InChIInChI=1S/C6H4N6O2S2/c13-5(15-3-1-7-11-9-3)6(14)16-4-2-8-12-10-4/h1-2H,(H,7,9,11)(H,8,10,12)
InChIKeyQDYLKBHUMJVKFL-UHFFFAOYSA-N
XLogP-0.14
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
CID 20793647
4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole
CID 20793649
2H-triazole-4-carbohydrazide
CID 50989778
4-(2-fluoroethylsulfanyl)-2H-triazole
CID 130683302
N,N-diphenyl-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 15944372
4-phenylsulfanyl-2H-triazole
CID 10012465
(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate
CID 54318490
ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
CID 50962383
4-phenylsulfanyl-2H-triazole;silver
CID 87874372
N-(2-methylbutan-2-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
CID 75379262
N-ethoxy-2H-triazole-4-carboxamide
CID 61071491
gold(3+);tris(2H-triazole-4-carboxylate)
CID 175349287

Frequently Asked Questions

What is the IUPAC name of 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)?
The IUPAC name of 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate) (CID 54223050) is 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate).
What is the SMILES notation for 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)?
The canonical SMILES for 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate) is O=C(Sc1cn[nH]n1)C(=O)Sc1cn[nH]n1.
What is the InChIKey of 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)?
The InChIKey is QDYLKBHUMJVKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6O2S2/c13-5(15-3-1-7-11-9-3)6(14)16-4-2-8-12-10-4/h1-2H,(H,7,9,11)(H,8,10,12).
What are the key properties of 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)?
1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate) has a molecular weight of 256.27 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate) is sourced from PubChem (CID 54223050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).