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

C15H18N4O2S2 — CID 139029567

IUPAC6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(CSC(C)C)nnc3s2)c1OC
InChIInChI=1S/C15H18N4O2S2/c1-9(2)22-8-12-16-17-15-19(12)18-14(23-15)10-6-5-7-11(20-3)13(10)21-4/h5-7,9H,8H2,1-4H3
InChIKeyVWLQDLIOBINAIT-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.51
Rot. Bonds6

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

6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 139029567) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID139029567
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(CSC(C)C)nnc3s2)c1OC
InChIInChI=1S/C15H18N4O2S2/c1-9(2)22-8-12-16-17-15-19(12)18-14(23-15)10-6-5-7-11(20-3)13(10)21-4/h5-7,9H,8H2,1-4H3
InChIKeyVWLQDLIOBINAIT-UHFFFAOYSA-N
XLogP3.51
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029571
6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985736
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029606
6-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45493692
6-(2,3-dimethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45494445
N-ethyl-N-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 50944753
6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106521
3-(ethylsulfanylmethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029508
6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106526
6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39353991
3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16735005

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 139029567) is 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nn3c(CSC(C)C)nnc3s2)c1OC.
What is the InChIKey of 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VWLQDLIOBINAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-9(2)22-8-12-16-17-15-19(12)18-14(23-15)10-6-5-7-11(20-3)13(10)21-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 139029567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).