6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H14N4OS2 — CID 138106436

IUPAC6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(CSC)nnc3s2)cc1
InChIInChI=1S/C13H14N4OS2/c1-18-10-5-3-9(4-6-10)7-12-16-17-11(8-19-2)14-15-13(17)20-12/h3-6H,7-8H2,1-2H3
InChIKeyCGCVMRLPHYMJPX-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.65
Rot. Bonds5

About 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 138106436) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID138106436
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(CSC)nnc3s2)cc1
InChIInChI=1S/C13H14N4OS2/c1-18-10-5-3-9(4-6-10)7-12-16-17-11(8-19-2)14-15-13(17)20-12/h3-6H,7-8H2,1-2H3
InChIKeyCGCVMRLPHYMJPX-UHFFFAOYSA-N
XLogP2.65
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 138106436) is 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(CSC)nnc3s2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CGCVMRLPHYMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-18-10-5-3-9(4-6-10)7-12-16-17-11(8-19-2)14-15-13(17)20-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 306.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 138106436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).