N-[4-(Methylsulfanyl)benzyl]-1-propyl-1H-tetrazol-5-amine | C12H17N5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ABK1
FormulaC12H17N5S
IUPAC InChI Key
WUHULPQXLCXLKZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N5S/c1-3-8-17-12(14-15-16-17)13-9-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,13,14,16)
IUPAC Name
N-[(4-methylsulfanylphenyl)methyl]-1-propyltetrazol-5-amine
Common NameN-[4-(Methylsulfanyl)benzyl]-1-propyl-1H-tetrazol-5-amine
Canonical SMILES (Daylight)
CSc1ccc(cc1)CNc1n(CCC)nnn1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320453
ChemSpider ID728886
ChEMBL ID 1309282
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time8:25:02 (hh:mm:ss)

ATB Pipeline Setting

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