5-benzyl-1,2,4-thiadiazole

C9H8N2S — CID 123702348

IUPAC5-benzyl-1,2,4-thiadiazole
SMILESc1ccc(Cc2ncns2)cc1
InChIInChI=1S/C9H8N2S/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2
InChIKeyBYQNYUQSZCMEPG-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.13
Rot. Bonds2

About 5-benzyl-1,2,4-thiadiazole

5-benzyl-1,2,4-thiadiazole (PubChem CID 123702348) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 5-benzyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-benzyl-1,2,4-thiadiazole
PubChem CID123702348
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name5-benzyl-1,2,4-thiadiazole
SMILESc1ccc(Cc2ncns2)cc1
InChIInChI=1S/C9H8N2S/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2
InChIKeyBYQNYUQSZCMEPG-UHFFFAOYSA-N
XLogP2.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2,4-thiadiazole?
The IUPAC name of 5-benzyl-1,2,4-thiadiazole (CID 123702348) is 5-benzyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-benzyl-1,2,4-thiadiazole?
The canonical SMILES for 5-benzyl-1,2,4-thiadiazole is c1ccc(Cc2ncns2)cc1.
What is the InChIKey of 5-benzyl-1,2,4-thiadiazole?
The InChIKey is BYQNYUQSZCMEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2.
What are the key properties of 5-benzyl-1,2,4-thiadiazole?
5-benzyl-1,2,4-thiadiazole has a molecular weight of 176.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2,4-thiadiazole is sourced from PubChem (CID 123702348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).