4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71869
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: n1(c(nnc1c1c(cccc1)Cl)S)N
• Canonical SMILES: Clc1ccccc1c1nnc(n1N)S
• InChI: InChI=1S/C8H7ClN4S/c9-6-4-2-1-3-5(6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
• InChIKey: LCHRECYVKFDKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(2-chlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 13229-02-2
• MDL Number: MFCD01940464
• PubChem SID: 162037216
• PubChem CID: 689058

CALCULATED PROPERTIES

• Acid pKa: 7.3185787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.328657
• LogD (pH = 7.4): 1.0105522
• Log P: 1.3349972
• Molar Refractivity: 72.5133 cm^3
• Polarizability: 22.630678 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.271

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%