C15H20N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FATI
FormulaC15H20N4O2S2
IUPAC InChI Key
XHCSDINFVFGFJY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3
IUPAC Name
3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
Common Name
Canonical SMILES (Daylight)
CCSc1nnc(n1C)c1ccc(cc1)S(=O)(=O)N1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727303
ChEMBL ID 1495724
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time21:43:05 (hh:mm:ss)

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