7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-6-acetic acid, 3-(3,4,5-trimethoxyphenyl)-

Substructure search Find similar structures

Basic information

CAS: 126598-30-9
Standard SMILES: COc1cc(-c2nnc3n2N=C(CC(=O)O)CS3)cc(OC)c1OC
InChIKey: GPAAEEJPAGNGKP-UHFFFAOYSA-N
Molecular formula: C15H16N4O5S
Average molar mass: 364.4 g/mol
Monoisotopic mass: 364.0841408

Names & identifiers

Preferred name: 7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-6-acetic acid, 3-(3,4,5-trimethoxyphenyl)-
IUPAC: 2-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
English name: 2-[9-(3,4,5-trimethoxyphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona -2,6,8-trien-3-yl]acetic acid
Molecular formula: C15H16N4O5S
Molecular weight: 364.38

Names & synonyms

126598-30-97H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-6-acetic acid, 3-(3,4,5-trimethoxyphenyl)-3-(3,4,5-Trimethoxyphenyl)-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazine-6-acetic acidDTXSID00155246RefChem:311335DTXCID90777372-(3-(3,4,5-Trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetic acid2-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid2-[9-(3,4,5-trimethoxyphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona -2,6,8-trien-3-yl]acetic acid[3-(3,4,5-TRIMETHOXYPHENYL)-7H-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZIN-6-YL]ACETIC ACID7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(3,4,5-trimethoxyphenyl)-

Database identifiers

CAS: 126598-30-9
PubChem CID: 3079871
DTXSID: DTXSID00155246

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 133 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 25
Formal charge: 0
Complexity: 508

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…