3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole

C11H16N4S2 — CID 147906538

IUPAC3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole
SMILESCC(Cc1nc(C(C)(C)C)ns1)c1ncns1
InChIInChI=1S/C11H16N4S2/c1-7(9-12-6-13-17-9)5-8-14-10(15-16-8)11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyIFHMHRYOZIENJK-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.03
Rot. Bonds3

About 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole

3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole (PubChem CID 147906538) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole
PubChem CID147906538
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole
SMILESCC(Cc1nc(C(C)(C)C)ns1)c1ncns1
InChIInChI=1S/C11H16N4S2/c1-7(9-12-6-13-17-9)5-8-14-10(15-16-8)11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyIFHMHRYOZIENJK-UHFFFAOYSA-N
XLogP3.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole (CID 147906538) is 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole is CC(Cc1nc(C(C)(C)C)ns1)c1ncns1.
What is the InChIKey of 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole?
The InChIKey is IFHMHRYOZIENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-7(9-12-6-13-17-9)5-8-14-10(15-16-8)11(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole?
3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole has a molecular weight of 268.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2-(1,2,4-thiadiazol-5-yl)propyl]-1,2,4-thiadiazole is sourced from PubChem (CID 147906538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).