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

C14H8BrN5S — CID 25020907

IUPAC6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIInChI=1S/C14H8BrN5S/c15-10-5-3-4-9(8-10)13-19-20-12(17-18-14(20)21-13)11-6-1-2-7-16-11/h1-8H
InChIKeyHKVRTEUHJILCEY-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.68
Rot. Bonds2

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

6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25020907) has the molecular formula C14H8BrN5S and a molecular weight of 358.22 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25020907
Molecular FormulaC14H8BrN5S
Molecular Weight358.22 g/mol
Exact Mass356.97
IUPAC Name6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIInChI=1S/C14H8BrN5S/c15-10-5-3-4-9(8-10)13-19-20-12(17-18-14(20)21-13)11-6-1-2-7-16-11/h1-8H
InChIKeyHKVRTEUHJILCEY-UHFFFAOYSA-N
XLogP3.68
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25020907) is 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1.
What is the InChIKey of 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HKVRTEUHJILCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN5S/c15-10-5-3-4-9(8-10)13-19-20-12(17-18-14(20)21-13)11-6-1-2-7-16-11/h1-8H.
What are the key properties of 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 358.22 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25020907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).