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

C6H6N4O2S3 — CID 18707687

IUPAC5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(Sc2ncn[nH]2)s1
InChIInChI=1S/C6H6N4O2S3/c1-15(11,12)4-2-7-6(13-4)14-5-8-3-9-10-5/h2-3H,1H3,(H,8,9,10)
InChIKeyHGAQXWMZQRGBHG-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.82
Rot. Bonds3

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

5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole (PubChem CID 18707687) has the molecular formula C6H6N4O2S3 and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
PubChem CID18707687
Molecular FormulaC6H6N4O2S3
Molecular Weight262.34 g/mol
Exact Mass261.97
IUPAC Name5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(Sc2ncn[nH]2)s1
InChIInChI=1S/C6H6N4O2S3/c1-15(11,12)4-2-7-6(13-4)14-5-8-3-9-10-5/h2-3H,1H3,(H,8,9,10)
InChIKeyHGAQXWMZQRGBHG-UHFFFAOYSA-N
XLogP0.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707535
5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707638
5-Methylsulfonyl-2-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18707702
2-(1-Ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18708017
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
CID 18708078
5-methylsulfonyl-2-(2H-tetrazol-5-ylsulfanyl)-1,3-thiazole
CID 18708936
5-Methylsulfonyl-2-(2-methyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18709101
5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-amine
CID 53675986
5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-amine
CID 54027407
5-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]-1,3-thiazol-2-amine
CID 54235974
5-(1H-1,2,4-triazol-5-ylsulfonyl)-1,3-thiazol-2-amine
CID 54387352
5-[(4-Methyl-1,2,4-triazol-3-yl)sulfonyl]-1,3-thiazole
CID 141119434

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole (CID 18707687) is 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole is CS(=O)(=O)c1cnc(Sc2ncn[nH]2)s1.
What is the InChIKey of 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The InChIKey is HGAQXWMZQRGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S3/c1-15(11,12)4-2-7-6(13-4)14-5-8-3-9-10-5/h2-3H,1H3,(H,8,9,10).
What are the key properties of 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole has a molecular weight of 262.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 18707687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).