1-[(1R,3r)-Adamantan-1-yl]-1H-1,2,4-triazole | C12H17N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GQEW
FormulaC12H17N3
IUPAC InChI Key
ZBBZETXZKFHHLA-CDECOKDKSA-N
IUPAC InChI
InChI=1S/C12H17N3/c1-9-2-11-3-10(1)5-12(4-9,6-11)15-8-13-7-14-15/h7-11H,1-6H2/t9-,10+,11-,12-
IUPAC Name
1-(1-adamantyl)-1,2,4-triazole
Common Name1-[(1R,3r)-Adamantan-1-yl]-1H-1,2,4-triazole
Canonical SMILES (Daylight)
C1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)N1N=[CH]=[N]=C1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID206247
ChemSpider ID57312385
ChEMBL ID 609905
Visibility Public
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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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