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

C15H12N6OS — CID 25020888

IUPAC3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nnc3sc(-c4cnccn4)nn23)cc1
InChIInChI=1S/C15H12N6OS/c1-10-2-4-11(5-3-10)22-9-13-18-19-15-21(13)20-14(23-15)12-8-16-6-7-17-12/h2-8H,9H2,1H3
InChIKeyMLBKLMTUIDRYSK-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.53
Rot. Bonds4

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

3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25020888) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25020888
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nnc3sc(-c4cnccn4)nn23)cc1
InChIInChI=1S/C15H12N6OS/c1-10-2-4-11(5-3-10)22-9-13-18-19-15-21(13)20-14(23-15)12-8-16-6-7-17-12/h2-8H,9H2,1H3
InChIKeyMLBKLMTUIDRYSK-UHFFFAOYSA-N
XLogP2.53
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25020888) is 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(OCc2nnc3sc(-c4cnccn4)nn23)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MLBKLMTUIDRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS/c1-10-2-4-11(5-3-10)22-9-13-18-19-15-21(13)20-14(23-15)12-8-16-6-7-17-12/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25020888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).