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

• ChemBase ID: 42050
• Molecular Formular: C9H9ClN4S
• Molecular Mass: 240.71256
• Monoisotopic Mass: 240.02364499
• SMILES: n1c(n[nH]c1N)SCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSc1n[nH]c(n1)N
• InChI: InChI=1S/C9H9ClN4S/c10-7-3-1-2-6(4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
• InChIKey: WGXVQVNMNHZHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-chlorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-{[(3-chlorophenyl)methyl]sulfanyl}-2H-1,2,4-triazol-3-amine
• Synonyms: 3-[(3-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine

Database IDs

• MDL Number: MFCD00215050
• PubChem SID: 162046813
• PubChem CID: 738008

CALCULATED PROPERTIES

• Acid pKa: 10.888803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9764087
• LogD (pH = 7.4): 2.97782
• Log P: 2.9779773
• Molar Refractivity: 65.2647 cm^3
• Polarizability: 23.793697 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%