1-Butyl-1H-benzotriazole | C10H13N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XYUB
FormulaC10H13N3
IUPAC InChI Key
PMYXWAQPFJUOEA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h4,6-7,12H,2-3,5,8H2,1H3
IUPAC Name
1-butylbenzotriazole
Common Name1-Butyl-1H-benzotriazole
Canonical SMILES (Daylight)
CCCCN1N=[N]=[C]2=CC=CC=C12
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID104682
ChemSpider ID3603063
ChEMBL ID 425230
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time10:11:32 (hh:mm:ss)

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