4-butyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 44247
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)CCCC
• Canonical SMILES: CCCCn1c(COc2ccc(cc2)Cl)nnc1S
• InChI: InChI=1S/C13H16ClN3OS/c1-2-3-8-17-12(15-16-13(17)19)9-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
• InChIKey: AEROGEQLUCLNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-butyl-5-(4-chlorophenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Butyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol; 4-Butyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05150488
• PubChem SID: 162049010
• PubChem CID: 4637286

CALCULATED PROPERTIES

• Acid pKa: 7.3985248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4581022
• LogD (pH = 7.4): 3.1776328
• Log P: 3.4633694
• Molar Refractivity: 80.69 cm^3
• Polarizability: 30.602188 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%