3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H8ClN5S — CID 848731

IUPAC3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cccnc3)nn12
InChIInChI=1S/C14H8ClN5S/c15-11-6-2-1-5-10(11)12-17-18-14-20(12)19-13(21-14)9-4-3-7-16-8-9/h1-8H
InChIKeyDPJUXYQWXGNKHO-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.57
Rot. Bonds2

About 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 848731) has the molecular formula C14H8ClN5S and a molecular weight of 313.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID848731
Molecular FormulaC14H8ClN5S
Molecular Weight313.77 g/mol
Exact Mass313.02
IUPAC Name3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cccnc3)nn12
InChIInChI=1S/C14H8ClN5S/c15-11-6-2-1-5-10(11)12-17-18-14-20(12)19-13(21-14)9-4-3-7-16-8-9/h1-8H
InChIKeyDPJUXYQWXGNKHO-UHFFFAOYSA-N
XLogP3.57
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 848731) is 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1-c1nnc2sc(-c3cccnc3)nn12.
What is the InChIKey of 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DPJUXYQWXGNKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5S/c15-11-6-2-1-5-10(11)12-17-18-14-20(12)19-13(21-14)9-4-3-7-16-8-9/h1-8H.
What are the key properties of 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 313.77 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 848731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).