2,4-dichloro-N-(1-{[(4-chlorophenyl)methyl]sulfanyl}-2-(1H-1,2,4-triazol-1-yl)ethylidene)aniline

• ChemBase ID: 156461
• Molecular Formular: C17H13Cl3N4S
• Molecular Mass: 411.73592
• Monoisotopic Mass: 409.99265048
• SMILES: c1cc(ccc1CS/C(=N\c1ccc(cc1Cl)Cl)/Cn1cncn1)Cl
• Canonical SMILES: Clc1ccc(cc1)CS/C(=N\c1ccc(cc1Cl)Cl)/Cn1cncn1
• InChI: InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2
• InChIKey: AGKSTYPVMZODRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-(1-{[(4-chlorophenyl)methyl]sulfanyl}-2-(1H-1,2,4-triazol-1-yl)ethylidene)aniline
• IUPAC Traditional name: 2,4-dichloro-N-(1-{[(4-chlorophenyl)methyl]sulfanyl}-2-(1,2,4-triazol-1-yl)ethylidene)aniline
• Synonyms: 4-Chlorobenzyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-acetimidothioate; Imibenconazole solution; 4-氯苄基-N-2,4-二氯苯基-2-(1H-1,2,4-三唑-1-基)硫代乙酰胺酯; 亚胺唑 溶液

Database IDs

• CAS Number: 86598-92-7
• EC Number: 200-835-2
• MDL Number: MFCD01076617
• PubChem SID: 162250599
• PubChem CID: 93483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.687428
• LogD (pH = 7.4): 5.687678
• Log P: 5.6876807
• Molar Refractivity: 119.1067 cm^3
• Polarizability: 40.421257 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 39.2 °F; 4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C17H13Cl3N4S

DETAILS

Sigma Aldrich - 32725

Legal Information
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