dimethyl 1-[2-(methoxycarbonyl)-3-thienyl]-1H-1,2,3-triazole-4,5-dicarboxylate

HCID 1472971

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Basic information

CAS: 861210-49-3
Standard SMILES: COC(=O)c1nnn(-c2ccsc2C(=O)OC)c1C(=O)OC
InChIKey: VGNIFBPFKCTFEE-UHFFFAOYSA-N
Molecular formula: C12H11N3O6S
Average molar mass: 325.3 g/mol
Monoisotopic mass: 325.03685625

Names & identifiers

Preferred name: dimethyl 1-[2-(methoxycarbonyl)-3-thienyl]-1H-1,2,3-triazole-4,5-dicarboxylate
IUPAC: dimethyl 1-(2-methoxycarbonylthiophen-3-yl)triazole-4,5-dicarboxylate
English name: Dimethyl 1-[2-(methoxycarbonyl)-3-thienyl]-1H-1,2,3-triazole-4,5-dicarboxylate
Molecular formula: C12H11N3O6S
Molecular weight: 325.3

Names & synonyms

861210-49-3dimethyl 1-[2-(methoxycarbonyl)-3-thienyl]-1H-1,2,3-triazole-4,5-dicarboxylatedimethyl 1-(2-methoxycarbonylthiophen-3-yl)triazole-4,5-dicarboxylate4,5-dimethyl 1-[2-(methoxycarbonyl)thiophen-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylateMFCD03787557Dimethyl 1-(2-(methoxycarbonyl)thiophen-3-yl)-1H-1,2,3-triazole-4,5-dicarboxylateDimethyl 1-[2-(methoxycarbonyl)thiophen-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylateMLS000763859CHEMBL1575090C12H11N3O6SDTXSID001331317HMS2738C18

Show more names

1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-[2-(methoxycarbonyl)-3-thienyl]-, 4,5-dimethyl ester

AKOS005086837SMR0003364762W-0822dimethyl 1-(2-methoxycarbonyl-3-thienyl)triazole-4,5-dicarboxylate4,5-dimethyl1-[2-(methoxycarbonyl)thiophen-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

Database identifiers

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 138 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 462

Experimental & physicochemical properties

Solubility17.6 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Suppliers3 total

Ryan Scientific, Inc.[email protected]

BIONET-INTER[email protected]

MATRIX[email protected]

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