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

• ChemBase ID: 242702
• Molecular Formular: C9H9ClN4S
• Molecular Mass: 240.71256
• Monoisotopic Mass: 240.02364499
• SMILES: c1(n(cnn1)N)SCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CSc1nncn1N
• InChI: InChI=1S/C9H9ClN4S/c10-8-3-1-7(2-4-8)5-15-9-13-12-6-14(9)11/h1-4,6H,5,11H2
• InChIKey: FPDWAMOOVBHPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03484422
• PubChem SID: 164298612
• PubChem CID: 2364771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4658718
• LogD (pH = 7.4): 1.4659313
• Log P: 1.4659321
• Molar Refractivity: 66.8226 cm^3
• Polarizability: 23.793667 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.905

Product Information

• Purity: 95%