2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid

C6H4N4O2S2 — CID 18708290

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ncn[nH]2)s1
InChIInChI=1S/C6H4N4O2S2/c11-4(12)3-1-7-6(13-3)14-5-8-2-9-10-5/h1-2H,(H,11,12)(H,8,9,10)
InChIKeyGEHMGATZWRZBHI-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.11
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708290) has the molecular formula C6H4N4O2S2 and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708290
Molecular FormulaC6H4N4O2S2
Molecular Weight228.26 g/mol
Exact Mass227.98
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ncn[nH]2)s1
InChIInChI=1S/C6H4N4O2S2/c11-4(12)3-1-7-6(13-3)14-5-8-2-9-10-5/h1-2H,(H,11,12)(H,8,9,10)
InChIKeyGEHMGATZWRZBHI-UHFFFAOYSA-N
XLogP1.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid (CID 18708290) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Sc2ncn[nH]2)s1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GEHMGATZWRZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S2/c11-4(12)3-1-7-6(13-3)14-5-8-2-9-10-5/h1-2H,(H,11,12)(H,8,9,10).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 228.26 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).