2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide

C20H22N6O4S2 — CID 134181610

IUPAC2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(Cc2nnc3sc(-c4ccccc4N)nn23)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C20H22N6O4S2/c1-25(2)32(27,28)17-11-16(30-4)15(29-3)9-12(17)10-18-22-23-20-26(18)24-19(31-20)13-7-5-6-8-14(13)21/h5-9,11H,10,21H2,1-4H3
InChIKeyUALHFAVXYNMFPJ-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.29
Rot. Bonds7

About 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide

2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 134181610) has the molecular formula C20H22N6O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
PubChem CID134181610
Molecular FormulaC20H22N6O4S2
Molecular Weight474.57 g/mol
Exact Mass474.11
IUPAC Name2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(Cc2nnc3sc(-c4ccccc4N)nn23)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C20H22N6O4S2/c1-25(2)32(27,28)17-11-16(30-4)15(29-3)9-12(17)10-18-22-23-20-26(18)24-19(31-20)13-7-5-6-8-14(13)21/h5-9,11H,10,21H2,1-4H3
InChIKeyUALHFAVXYNMFPJ-UHFFFAOYSA-N
XLogP2.29
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide
CID 134181286
2-[3-(2-methoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048226
6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338198
N-ethyl-N-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 50944753
N-[[2-[[6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxyphenyl]-methylidene-λ4-sulfanyl]-N-methylmethanamine
CID 163864166
6-(2,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338206
3-[(3,4-dimethoxyphenyl)methyl]-6-quinolin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16735005
6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985736
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16737954
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 91679149

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide (CID 134181610) is 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide is COc1cc(Cc2nnc3sc(-c4ccccc4N)nn23)c(S(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is UALHFAVXYNMFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S2/c1-25(2)32(27,28)17-11-16(30-4)15(29-3)9-12(17)10-18-22-23-20-26(18)24-19(31-20)13-7-5-6-8-14(13)21/h5-9,11H,10,21H2,1-4H3.
What are the key properties of 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 474.57 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 134181610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).