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- ChemComp-TPF: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: TPF
NameName: 2-(2,4-difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol
Synonyms: FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZOR;
Commentmedication, antifungal*YM

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Chemical information

Composition
Formula: C13H12F2N6O / Number of atoms: 34 / Formula weight: 306.271 / Formal charge: 0
Others

1ea1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TPF / Model coordinates PDB-ID: 1EA1
History
Create componentNov 3, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
CACTVS 3.341OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O

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SMILES CANONICAL

CACTVS 3.341OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O

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InChI

InChI 1.03InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

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InChIKey

InChI 1.03RFHAOTPXVQNOHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol
OpenEye OEToolkits 1.5.02-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

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