1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 156995
• Molecular Formular: C14H15Cl2N3OS
• Molecular Mass: 344.2594
• Monoisotopic Mass: 343.03128848
• SMILES: c1ccc(c(c1)CC(Cn1c(=S)[nH]cn1)(C1(CC1)Cl)O)Cl
• Canonical SMILES: Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O
• InChI: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
• InChIKey: MNHVNIJQQRJYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4H-1,2,4-triazole-3-thione
• Synonyms: 2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione; Prothioconazole; 2-[2-(1-氯环丙基)-3-(2-氯苯基)-2-羟丙基]-1,2-二氢-3H-1,2,4-三唑-3-硫酮; 丙硫菌唑

Database IDs

• CAS Number: 178928-70-6
• PubChem SID: 162251132
• PubChem CID: 6451142

CALCULATED PROPERTIES

• Acid pKa: 12.12207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4694242
• LogD (pH = 7.4): 3.4694166
• Log P: 3.4694245
• Molar Refractivity: 88.0313 cm^3
• Polarizability: 34.385056 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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 Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H15Cl2N3OS

DETAILS

Sigma Aldrich - 34232

Legal Information
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