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

C16H13N5O2S — CID 1234090

IUPAC6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5O2S/c1-22-12-2-4-13(5-3-12)23-10-14-20-21-15(18-19-16(21)24-14)11-6-8-17-9-7-11/h2-9H,10H2,1H3
InChIKeyACNCTYMZXJIROI-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.84
Rot. Bonds5

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

6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234090) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234090
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5O2S/c1-22-12-2-4-13(5-3-12)23-10-14-20-21-15(18-19-16(21)24-14)11-6-8-17-9-7-11/h2-9H,10H2,1H3
InChIKeyACNCTYMZXJIROI-UHFFFAOYSA-N
XLogP2.84
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234090) is 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ACNCTYMZXJIROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-22-12-2-4-13(5-3-12)23-10-14-20-21-15(18-19-16(21)24-14)11-6-8-17-9-7-11/h2-9H,10H2,1H3.
What are the key properties of 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 339.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenoxy)methyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).