2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethanethioamide

• ChemBase ID: 282517
• Molecular Formular: C7H12N4S
• Molecular Mass: 184.26198
• Monoisotopic Mass: 184.0782674
• SMILES: [nH]1c(nnc1CC(=S)N)C(C)C
• Canonical SMILES: CC(c1nnc([nH]1)CC(=S)N)C
• InChI: InChI=1S/C7H12N4S/c1-4(2)7-9-6(10-11-7)3-5(8)12/h4H,3H2,1-2H3,(H2,8,12)(H,9,10,11)
• InChIKey: NPARXRVRDULQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethanethioamide
• IUPAC Traditional name: 2-(5-isopropyl-4H-1,2,4-triazol-3-yl)ethanethioamide
• Synonyms: 2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethanethioamide

Database IDs

• MDL Number: MFCD18089634
• PubChem SID: 180668048
• PubChem CID: 50986548

CALCULATED PROPERTIES

• Acid pKa: 7.779398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35646963
• LogD (pH = 7.4): 0.22918737
• Log P: 0.35913113
• Molar Refractivity: 53.469 cm^3
• Polarizability: 19.958447 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%