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

C15H12N4OS2 — CID 6493905

IUPAC6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1OCc1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C15H12N4OS2/c1-10-5-2-3-6-11(10)20-9-13-18-19-14(12-7-4-8-21-12)16-17-15(19)22-13/h2-8H,9H2,1H3
InChIKeyMZRNXPIILDAVMV-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.80
Rot. Bonds4

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

6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493905) has the molecular formula C15H12N4OS2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493905
Molecular FormulaC15H12N4OS2
Molecular Weight328.42 g/mol
Exact Mass328.05
IUPAC Name6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1OCc1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C15H12N4OS2/c1-10-5-2-3-6-11(10)20-9-13-18-19-14(12-7-4-8-21-12)16-17-15(19)22-13/h2-8H,9H2,1H3
InChIKeyMZRNXPIILDAVMV-UHFFFAOYSA-N
XLogP3.80
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493905) is 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1OCc1nn2c(-c3cccs3)nnc2s1.
What is the InChIKey of 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MZRNXPIILDAVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS2/c1-10-5-2-3-6-11(10)20-9-13-18-19-14(12-7-4-8-21-12)16-17-15(19)22-13/h2-8H,9H2,1H3.
What are the key properties of 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 328.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenoxy)methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).