C18H16BrN5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XCH4
FormulaC18H16BrN5O3
IUPAC InChI Key
QVDJBFDWJJWYCS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16BrN5O3/c19-12-3-1-2-11(8-12)10-24-17(20)16(22-23-24)18(25)21-13-4-5-14-15(9-13)27-7-6-26-14/h1-5,8-9H,6-7,10,20H2,(H,21,25)
IUPAC Name
5-amino-1-[(3-bromophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-7-yl)triazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
Brc1cccc(c1)CN1N=[N]=[C](=C1N)C(=O)Nc1ccc2c(c1)OCCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727237
ChEMBL ID 1494410
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:12:22 (hh:mm:ss)

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