3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole

C6H7N5S — CID 142609248

IUPAC3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(-c2ncn[nH]2)n1
InChIInChI=1S/C6H7N5S/c1-2-4-9-6(12-11-4)5-7-3-8-10-5/h3H,2H2,1H3,(H,7,8,10)
InChIKeyOABMLJTXLAPMNZ-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.89
Rot. Bonds2

About 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole

3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (PubChem CID 142609248) has the molecular formula C6H7N5S and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
PubChem CID142609248
Molecular FormulaC6H7N5S
Molecular Weight181.22 g/mol
Exact Mass181.04
IUPAC Name3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESCCc1nsc(-c2ncn[nH]2)n1
InChIInChI=1S/C6H7N5S/c1-2-4-9-6(12-11-4)5-7-3-8-10-5/h3H,2H2,1H3,(H,7,8,10)
InChIKeyOABMLJTXLAPMNZ-UHFFFAOYSA-N
XLogP0.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (CID 142609248) is 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is CCc1nsc(-c2ncn[nH]2)n1.
What is the InChIKey of 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The InChIKey is OABMLJTXLAPMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5S/c1-2-4-9-6(12-11-4)5-7-3-8-10-5/h3H,2H2,1H3,(H,7,8,10).
What are the key properties of 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole has a molecular weight of 181.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 142609248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).