3-Methyl-7-[(3-nitrobenzyl)sulfanyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one | C12H9N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ROO6
FormulaC12H9N5O3S2
IUPAC InChI Key
HMDKIBDCCQZXFT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9N5O3S2/c1-7-10(18)16-11(14-13-7)22-12(15-16)21-6-8-3-2-4-9(5-8)17(19)20/h2-5H,6H2,1H3
IUPAC Name
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
Common Name3-Methyl-7-[(3-nitrobenzyl)sulfanyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
Canonical SMILES (Daylight)
[O-][N+](=O)c1cccc(c1)CSc1nn2c(s1)nnc(c2=O)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID182788
ChemSpider ID5538619
ChEMBL ID 577675
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time24 days, 5:49:45 (hh:mm:ss)

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