3-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine

• ChemBase ID: 40959
• Molecular Formular: C9H8Cl2N4S
• Molecular Mass: 275.15762
• Monoisotopic Mass: 273.98467264
• SMILES: n1c(n[nH]c1N)SCc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1CSc1n[nH]c(n1)N)Cl
• InChI: InChI=1S/C9H8Cl2N4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
• InChIKey: QBRKGCKKPOXXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-2H-1,2,4-triazol-3-amine
• Synonyms: 3-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine; 3-[(2,6-Dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 261928-97-6
• MDL Number: MFCD00138373
• PubChem SID: 162045722
• PubChem CID: 732060

CALCULATED PROPERTIES

• Acid pKa: 10.888183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.580454
• LogD (pH = 7.4): 3.5818646
• Log P: 3.582022
• Molar Refractivity: 70.0695 cm^3
• Polarizability: 25.727938 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 °C; 124°C
• Hydrophobicity(logP): 3.649

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%