7-(Hexylsulfanyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine | C12H17N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DKRU
FormulaC12H17N4S
IUPAC InChI Key
KRIUQPYVPZBPAS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N4S/c1-3-4-5-6-7-17-11-8-10(2)15-12-13-9-14-16(11)12/h8-9H,3-7H2,1-2H3
IUPAC Name
7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
Common Name7-(Hexylsulfanyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
Canonical SMILES (Daylight)
CCCCCCSC1=CC(=[N]=[C]2=NC=NN12)C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID323258
ChemSpider ID4467245
ChEMBL ID 1405099
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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) 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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Data

Current Processing StateCompleted
Total Processing Time6:13:38 (hh:mm:ss)

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