5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

C7H8N4O2S3 — CID 18707535

IUPAC5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCn1cnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C7H8N4O2S3/c1-11-4-9-10-6(11)15-7-8-3-5(14-7)16(2,12)13/h3-4H,1-2H3
InChIKeyCIZCQCKAHOAIRA-UHFFFAOYSA-N
MW276.37 g/mol
LogP0.83
Rot. Bonds3

About 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18707535) has the molecular formula C7H8N4O2S3 and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18707535
Molecular FormulaC7H8N4O2S3
Molecular Weight276.37 g/mol
Exact Mass275.98
IUPAC Name5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCn1cnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C7H8N4O2S3/c1-11-4-9-10-6(11)15-7-8-3-5(14-7)16(2,12)13/h3-4H,1-2H3
InChIKeyCIZCQCKAHOAIRA-UHFFFAOYSA-N
XLogP0.83
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18707657
5-methylsulfonyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
CID 18707687
5-Methylsulfonyl-2-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18707702
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18707709
5-Chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707776
5-Methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
CID 18707928
2-(1-Ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18708017
2-[(3-Tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
CID 18708054
5-Methylsulfonyl-2-(1-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708090
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18708332
5-Methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708383
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
CID 18708685

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18707535) is 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is Cn1cnnc1Sc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is CIZCQCKAHOAIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S3/c1-11-4-9-10-6(11)15-7-8-3-5(14-7)16(2,12)13/h3-4H,1-2H3.
What are the key properties of 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 276.37 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).