5-[(3,4-dichlorophenyl)methyl]-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 73696
• Molecular Formular: C12H13Cl2N3S
• Molecular Mass: 302.22272
• Monoisotopic Mass: 301.02072379
• SMILES: n1c(n(CCC)c(n1)Cc1ccc(c(c1)Cl)Cl)S
• Canonical SMILES: CCCn1c(nnc1S)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H13Cl2N3S/c1-2-5-17-11(15-16-12(17)18)7-8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,18)
• InChIKey: ZDBXYIAYJIOLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dichlorophenyl)methyl]-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(3,4-dichlorophenyl)methyl]-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3,4-Dichlorobenzyl)-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 306936-92-5
• MDL Number: MFCD01313853
• PubChem SID: 162038615
• PubChem CID: 2735972

CALCULATED PROPERTIES

• Acid pKa: 7.1558337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9309328
• LogD (pH = 7.4): 3.527888
• Log P: 3.9402816
• Molar Refractivity: 79.6536 cm^3
• Polarizability: 29.926146 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%