3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H6ClFN6S — CID 52900257

IUPAC3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1c(Cl)cccc1-c1nnc2sc(-c3cnccn3)nn12
InChIInChI=1S/C13H6ClFN6S/c14-8-3-1-2-7(10(8)15)11-18-19-13-21(11)20-12(22-13)9-6-16-4-5-17-9/h1-6H
InChIKeyAEADCSYEKZAQFA-UHFFFAOYSA-N
MW332.75 g/mol
LogP3.10
Rot. Bonds2

About 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52900257) has the molecular formula C13H6ClFN6S and a molecular weight of 332.75 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52900257
Molecular FormulaC13H6ClFN6S
Molecular Weight332.75 g/mol
Exact Mass332.00
IUPAC Name3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1c(Cl)cccc1-c1nnc2sc(-c3cnccn3)nn12
InChIInChI=1S/C13H6ClFN6S/c14-8-3-1-2-7(10(8)15)11-18-19-13-21(11)20-12(22-13)9-6-16-4-5-17-9/h1-6H
InChIKeyAEADCSYEKZAQFA-UHFFFAOYSA-N
XLogP3.10
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52900257) is 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1c(Cl)cccc1-c1nnc2sc(-c3cnccn3)nn12.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AEADCSYEKZAQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN6S/c14-8-3-1-2-7(10(8)15)11-18-19-13-21(11)20-12(22-13)9-6-16-4-5-17-9/h1-6H.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.75 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52900257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).