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

• ChemBase ID: 27943
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1(c(nnc1COc1c(ccc(c1)C)Cl)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cc(C)ccc2Cl)nnc1S
• InChI: InChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-11-7-9(2)4-5-10(11)14/h3-5,7H,1,6,8H2,2H3,(H,16,19)
• InChIKey: PREAFWKUAPOBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590353-81-4
• MDL Number: MFCD03945743
• PubChem SID: 160991250
• PubChem CID: 3430553

CALCULATED PROPERTIES

• Acid pKa: 7.3836813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3786948
• LogD (pH = 7.4): 3.091454
• Log P: 3.3841417
• Molar Refractivity: 81.0203 cm^3
• Polarizability: 30.382656 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