6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H18N4OS2 — CID 139029571

IUPAC6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1-c1nn2c(CSC(C)C)nnc2s1
InChIInChI=1S/C15H18N4OS2/c1-4-20-12-8-6-5-7-11(12)14-18-19-13(9-21-10(2)3)16-17-15(19)22-14/h5-8,10H,4,9H2,1-3H3
InChIKeyXMQANDGUQAPELZ-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.89
Rot. Bonds6

About 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 139029571) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID139029571
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1-c1nn2c(CSC(C)C)nnc2s1
InChIInChI=1S/C15H18N4OS2/c1-4-20-12-8-6-5-7-11(12)14-18-19-13(9-21-10(2)3)16-17-15(19)22-14/h5-8,10H,4,9H2,1-3H3
InChIKeyXMQANDGUQAPELZ-UHFFFAOYSA-N
XLogP3.89
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029567
6-(2-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986008
6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029606
3-(1-adamantyl)-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 75539182
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
N-ethyl-N-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 50944753
2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991694
6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106526
3-(benzylsulfanylmethyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692859
3-butyl-6-(3,4-diethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020869
6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106521

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 139029571) is 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccccc1-c1nn2c(CSC(C)C)nnc2s1.
What is the InChIKey of 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XMQANDGUQAPELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-4-20-12-8-6-5-7-11(12)14-18-19-13(9-21-10(2)3)16-17-15(19)22-14/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 139029571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).