2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide | C12H13N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z2YX
FormulaC12H13N5O3S
IUPAC InChI Key
HXWRXGRMOXKZRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N5O3S/c13-11-15-12(17-16-11)21-5-10(18)14-4-7-1-2-8-9(3-7)20-6-19-8/h1-3H,4-6H2,(H,14,18)(H3,13,15,16,17)
IUPAC Name
Common Name2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
Canonical SMILES (Daylight)
O=C(CSc1nnc([nH]1)N)NCc1ccc2c(c1)OCO2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274840
ChemSpider ID846932
ChEMBL ID 467786
Visibility Public
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QM Processing Stage

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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 Time1 day, 7:34:22 (hh:mm:ss)

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