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

C17H20N4O2S2 — CID 138106521

IUPAC6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(/C=C/c2nn3c(CSC(C)C)nnc3s2)cc1OC
InChIInChI=1S/C17H20N4O2S2/c1-11(2)24-10-15-18-19-17-21(15)20-16(25-17)8-6-12-5-7-13(22-3)14(9-12)23-4/h5-9,11H,10H2,1-4H3/b8-6+
InChIKeyKILLWKCQERFCBU-SOFGYWHQSA-N
MW376.51 g/mol
LogP4.01
Rot. Bonds7

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

6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 138106521) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID138106521
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(/C=C/c2nn3c(CSC(C)C)nnc3s2)cc1OC
InChIInChI=1S/C17H20N4O2S2/c1-11(2)24-10-15-18-19-17-21(15)20-16(25-17)8-6-12-5-7-13(22-3)14(9-12)23-4/h5-9,11H,10H2,1-4H3/b8-6+
InChIKeyKILLWKCQERFCBU-SOFGYWHQSA-N
XLogP4.01
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171145839
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471727
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 98385902
6-[(E)-2-(3-chlorophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871244
6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029571
6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029606
3-tert-butyl-6-[2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161199
[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-trimethylstannane
CID 10806085
3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3882783
3-butyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239858
3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973272

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 138106521) is 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(/C=C/c2nn3c(CSC(C)C)nnc3s2)cc1OC.
What is the InChIKey of 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KILLWKCQERFCBU-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-11(2)24-10-15-18-19-17-21(15)20-16(25-17)8-6-12-5-7-13(22-3)14(9-12)23-4/h5-9,11H,10H2,1-4H3/b8-6+.
What are the key properties of 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 138106521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).