Triazolam | C17H12Cl2N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D8SO
FormulaC17H12Cl2N4
IUPAC InChI Key
JOFWLTCLBGQGBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
IUPAC Name
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Common NameTriazolam
Canonical SMILES (Daylight)
Cc1nnc2n1c1c(C(=NC2)c2c(Cl)cccc2)cc(Cl)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304183
ChemSpider ID5355
ChEMBL ID 646
Clinial Phase (ChEMBL) 3
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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