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

C15H11N5OS — CID 663133

IUPAC6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C15H11N5OS/c1-2-4-12(5-3-1)21-10-13-19-20-14(17-18-15(20)22-13)11-6-8-16-9-7-11/h1-9H,10H2
InChIKeyIPOXOECOIJKXPL-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.83
Rot. Bonds4

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

6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663133) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663133
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C15H11N5OS/c1-2-4-12(5-3-1)21-10-13-19-20-14(17-18-15(20)22-13)11-6-8-16-9-7-11/h1-9H,10H2
InChIKeyIPOXOECOIJKXPL-UHFFFAOYSA-N
XLogP2.83
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663133) is 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IPOXOECOIJKXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-2-4-12(5-3-1)21-10-13-19-20-14(17-18-15(20)22-13)11-6-8-16-9-7-11/h1-9H,10H2.
What are the key properties of 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 309.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).