5-(4-chloro-2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27873
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2C)Cl)nnc1S
• InChI: InChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-11-5-4-10(14)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,19)
• InChIKey: NBZQHSIMJLTMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chloro-2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[(4-chloro-2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 21358-24-7
• MDL Number: MFCD01952934
• PubChem SID: 160991180
• PubChem CID: 916373

CALCULATED PROPERTIES

• Acid pKa: 7.387218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3787384
• LogD (pH = 7.4): 3.09312
• Log P: 3.3841417
• Molar Refractivity: 81.0203 cm^3
• Polarizability: 30.360481 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false