3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine

C12H17N7S2 — CID 133369427

IUPAC3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2nn3cc(C(C)(C)C)nc3s2)n1N
InChIInChI=1S/C12H17N7S2/c1-5-8-15-16-10(19(8)13)21-11-17-18-6-7(12(2,3)4)14-9(18)20-11/h6H,5,13H2,1-4H3
InChIKeyGWDFRLOWMYCIMJ-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.11
Rot. Bonds3

About 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine

3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 133369427) has the molecular formula C12H17N7S2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
PubChem CID133369427
Molecular FormulaC12H17N7S2
Molecular Weight323.45 g/mol
Exact Mass323.10
IUPAC Name3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2nn3cc(C(C)(C)C)nc3s2)n1N
InChIInChI=1S/C12H17N7S2/c1-5-8-15-16-10(19(8)13)21-11-17-18-6-7(12(2,3)4)14-9(18)20-11/h6H,5,13H2,1-4H3
InChIKeyGWDFRLOWMYCIMJ-UHFFFAOYSA-N
XLogP2.11
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine (CID 133369427) is 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine is CCc1nnc(Sc2nn3cc(C(C)(C)C)nc3s2)n1N.
What is the InChIKey of 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is GWDFRLOWMYCIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S2/c1-5-8-15-16-10(19(8)13)21-11-17-18-6-7(12(2,3)4)14-9(18)20-11/h6H,5,13H2,1-4H3.
What are the key properties of 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 323.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).