3-(1H-1,2,4-triazol-5-yl)benzene-1-carbothioamide

• ChemBase ID: 277682
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: n1c([nH]nc1)c1cc(C(=S)N)ccc1
• Canonical SMILES: NC(=S)c1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C9H8N4S/c10-8(14)6-2-1-3-7(4-6)9-11-5-12-13-9/h1-5H,(H2,10,14)(H,11,12,13)
• InChIKey: FDKUSLGLRLDQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-5-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(2H-1,2,4-triazol-3-yl)benzenecarbothioamide
• Synonyms: 3-(1H-1,2,4-triazol-5-yl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD19686493
• PubChem SID: 164333592
• PubChem CID: 54594708

CALCULATED PROPERTIES

• Acid pKa: 8.277646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3553636
• LogD (pH = 7.4): 1.3035458
• Log P: 1.3561903
• Molar Refractivity: 71.0904 cm^3
• Polarizability: 22.72936 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%