5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole

C7H7BrN4S — CID 65275161

IUPAC5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole
SMILESCc1nn(-c2ncns2)c(C)c1Br
InChIInChI=1S/C7H7BrN4S/c1-4-6(8)5(2)12(11-4)7-9-3-10-13-7/h3H,1-2H3
InChIKeyCSZOCNABJCOMJT-UHFFFAOYSA-N
MW259.13 g/mol
LogP2.10
Rot. Bonds1

About 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole

5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole (PubChem CID 65275161) has the molecular formula C7H7BrN4S and a molecular weight of 259.13 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole
PubChem CID65275161
Molecular FormulaC7H7BrN4S
Molecular Weight259.13 g/mol
Exact Mass257.96
IUPAC Name5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole
SMILESCc1nn(-c2ncns2)c(C)c1Br
InChIInChI=1S/C7H7BrN4S/c1-4-6(8)5(2)12(11-4)7-9-3-10-13-7/h3H,1-2H3
InChIKeyCSZOCNABJCOMJT-UHFFFAOYSA-N
XLogP2.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole (CID 65275161) is 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole is Cc1nn(-c2ncns2)c(C)c1Br.
What is the InChIKey of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole?
The InChIKey is CSZOCNABJCOMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4S/c1-4-6(8)5(2)12(11-4)7-9-3-10-13-7/h3H,1-2H3.
What are the key properties of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole?
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole has a molecular weight of 259.13 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 65275161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).