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

• ChemBase ID: 90346
• Molecular Formular: C14H15Cl2N3OS
• Molecular Mass: 344.2594
• Monoisotopic Mass: 343.03128848
• SMILES: n1(c(=S)nc[nH]1)CC(C1(CC1)Cl)(Cc1ccccc1Cl)O
• Canonical SMILES: Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=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: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,3-dihydro-1H-1,2,4-triazole-3-thione
• IUPAC Traditional name: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
• Synonyms: Prothioconazole; 2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 178928-70-6
• PubChem SID: 162077163
• PubChem CID: 6451142

CALCULATED PROPERTIES

• Acid pKa: 9.624241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.777336
• LogD (pH = 7.4): 2.7750926
• Log P: 2.7774544
• Molar Refractivity: 98.4462 cm^3
• Polarizability: 34.395638 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant