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

C16H13N5OS — CID 14416661

IUPAC3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C16H13N5OS/c1-11-4-6-13(7-5-11)22-10-14-18-19-16-21(14)20-15(23-16)12-3-2-8-17-9-12/h2-9H,10H2,1H3
InChIKeyCCNPSPXWWILOQU-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.14
Rot. Bonds4

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

3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 14416661) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID14416661
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C16H13N5OS/c1-11-4-6-13(7-5-11)22-10-14-18-19-16-21(14)20-15(23-16)12-3-2-8-17-9-12/h2-9H,10H2,1H3
InChIKeyCCNPSPXWWILOQU-UHFFFAOYSA-N
XLogP3.14
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 14416661) is 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CCNPSPXWWILOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-11-4-6-13(7-5-11)22-10-14-18-19-16-21(14)20-15(23-16)12-3-2-8-17-9-12/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 323.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 14416661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).