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

C17H12N6S2 — CID 6471901

IUPAC2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
SMILESc1cncc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)c1
InChIInChI=1S/C17H12N6S2/c1-2-6-13-12(5-1)19-14(24-13)7-8-15-22-23-16(20-21-17(23)25-15)11-4-3-9-18-10-11/h1-6,9-10H,7-8H2
InChIKeyPVIUSXUGMWMIRB-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.64
Rot. Bonds4

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

2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole (PubChem CID 6471901) has the molecular formula C17H12N6S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
PubChem CID6471901
Molecular FormulaC17H12N6S2
Molecular Weight364.46 g/mol
Exact Mass364.06
IUPAC Name2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
SMILESc1cncc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)c1
InChIInChI=1S/C17H12N6S2/c1-2-6-13-12(5-1)19-14(24-13)7-8-15-22-23-16(20-21-17(23)25-15)11-4-3-9-18-10-11/h1-6,9-10H,7-8H2
InChIKeyPVIUSXUGMWMIRB-UHFFFAOYSA-N
XLogP3.64
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-pyridin-3-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-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole (CID 6471901) is 2-[2-(3-pyridin-3-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-pyridin-3-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-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole is c1cncc(-c2nnc3sc(CCc4nc5ccccc5s4)nn23)c1.
What is the InChIKey of 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
The InChIKey is PVIUSXUGMWMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6S2/c1-2-6-13-12(5-1)19-14(24-13)7-8-15-22-23-16(20-21-17(23)25-15)11-4-3-9-18-10-11/h1-6,9-10H,7-8H2.
What are the key properties of 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole?
2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole has a molecular weight of 364.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 6471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).