5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

• ChemBase ID: 157147
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: CC1(CC/C(=C/c2ccc(cc2)Cl)/C1(Cn1cncn1)O)C
• Canonical SMILES: OC1(Cn2ncnc2)/C(=C\c2ccc(cc2)Cl)/CCC1(C)C
• InChI: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3
• InChIKey: PPDBOQMNKNNODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
• IUPAC Traditional name: 5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
• Synonyms: (RS)-(E)-5-(4-Chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol; Triticonazole; (RS)-(E)-5-(4-氯苯亚甲基)-2,2-二甲基-1-(1H-1,2,4-三唑-1-基甲基)环戊醇; 灭菌唑

Database IDs

• CAS Number: 131983-72-7
• MDL Number: MFCD01632360
• PubChem SID: 24860985; 162251284
• PubChem CID: 6436449

CALCULATED PROPERTIES

• Acid pKa: 13.3274975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3481622
• LogD (pH = 7.4): 3.3483894
• Log P: 3.348393
• Molar Refractivity: 100.3457 cm^3
• Polarizability: 33.92677 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GY4705000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H20ClN3O

DETAILS

Sigma Aldrich - 34172

Legal Information
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