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

• ChemBase ID: 27988
• Molecular Formular: C12H11Cl2N3OS
• Molecular Mass: 316.20624
• Monoisotopic Mass: 314.99998835
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)Cl)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2Cl)Cl)nnc1S
• InChI: InChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(13)6-9(10)14/h2-4,6H,1,5,7H2,(H,16,19)
• InChIKey: PKODNQAVENEOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01815683
• PubChem SID: 160991295
• PubChem CID: 916247

CALCULATED PROPERTIES

• Acid pKa: 6.9618573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.460566
• LogD (pH = 7.4): 2.9440944
• Log P: 3.4747648
• Molar Refractivity: 80.7839 cm^3
• Polarizability: 30.53395 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