{[4-(4-Bromophenyl)-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanylaceticacid | C16H10BrCl2N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2VSJ
FormulaC16H10BrCl2N3O2S
IUPAC InChI Key
CVLNLGBFNQSDGT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10BrCl2N3O2S/c17-9-1-4-11(5-2-9)22-15(12-6-3-10(18)7-13(12)19)20-21-16(22)25-8-14(23)24/h1-7H,8H2,(H,23,24)
IUPAC Name
2-[[4-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Common Name{[4-(4-Bromophenyl)-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanylaceticacid
Canonical SMILES (Daylight)
OC(=O)CSc1nnc(c2c(Cl)cc(Cl)cc2)n1c1ccc(cc1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323667
ChemSpider ID953141
ChEMBL ID 1415152
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2 days, 22:23:03 (hh:mm:ss)

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