2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole

C16H11N7S2 — CID 5306341

IUPAC2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
SMILESc1ccc2sc(CCc3nn4c(-c5cnccn5)nnc4s3)nc2c1
InChIInChI=1S/C16H11N7S2/c1-2-4-12-10(3-1)19-13(24-12)5-6-14-22-23-15(20-21-16(23)25-14)11-9-17-7-8-18-11/h1-4,7-9H,5-6H2
InChIKeyGMYGSKKZTGODAX-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.04
Rot. Bonds4

About 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole

2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole (PubChem CID 5306341) has the molecular formula C16H11N7S2 and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
PubChem CID5306341
Molecular FormulaC16H11N7S2
Molecular Weight365.45 g/mol
Exact Mass365.05
IUPAC Name2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
SMILESc1ccc2sc(CCc3nn4c(-c5cnccn5)nnc4s3)nc2c1
InChIInChI=1S/C16H11N7S2/c1-2-4-12-10(3-1)19-13(24-12)5-6-14-22-23-15(20-21-16(23)25-14)11-9-17-7-8-18-11/h1-4,7-9H,5-6H2
InChIKeyGMYGSKKZTGODAX-UHFFFAOYSA-N
XLogP3.04
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole (CID 5306341) is 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole is c1ccc2sc(CCc3nn4c(-c5cnccn5)nnc4s3)nc2c1.
What is the InChIKey of 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The InChIKey is GMYGSKKZTGODAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7S2/c1-2-4-12-10(3-1)19-13(24-12)5-6-14-22-23-15(20-21-16(23)25-14)11-9-17-7-8-18-11/h1-4,7-9H,5-6H2.
What are the key properties of 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole has a molecular weight of 365.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 5306341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).