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

C8H11N5S — CID 139497266

IUPAC3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(-c2ncn[nH]2)n1
InChIInChI=1S/C8H11N5S/c1-8(2,3)7-11-6(14-13-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12)
InChIKeyPYOIGJJTQUHOMF-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.62
Rot. Bonds1

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

3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (PubChem CID 139497266) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
PubChem CID139497266
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(-c2ncn[nH]2)n1
InChIInChI=1S/C8H11N5S/c1-8(2,3)7-11-6(14-13-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12)
InChIKeyPYOIGJJTQUHOMF-UHFFFAOYSA-N
XLogP1.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole (CID 139497266) is 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is CC(C)(C)c1nsc(-c2ncn[nH]2)n1.
What is the InChIKey of 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
The InChIKey is PYOIGJJTQUHOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-8(2,3)7-11-6(14-13-7)5-9-4-10-12-5/h4H,1-3H3,(H,9,10,12).
What are the key properties of 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole?
3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole has a molecular weight of 209.28 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 139497266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).