2-(3-carbamothioyl-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 282026
• Molecular Formular: C5H7N5OS
• Molecular Mass: 185.20698
• Monoisotopic Mass: 185.03713087
• SMILES: c1(ncn(n1)CC(=O)N)C(=S)N
• Canonical SMILES: NC(=O)Cn1cnc(n1)C(=S)N
• InChI: InChI=1S/C5H7N5OS/c6-3(11)1-10-2-8-5(9-10)4(7)12/h2H,1H2,(H2,6,11)(H2,7,12)
• InChIKey: WFHUWUIMSLHEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamothioyl-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide
• Synonyms: 2-[3-(aminocarbonothioyl)-1H-1,2,4-triazol-1-yl]acetamide

Database IDs

• MDL Number: MFCD16622219
• PubChem SID: 180667557
• PubChem CID: 47003663

CALCULATED PROPERTIES

• Acid pKa: 10.589578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3328555
• LogD (pH = 7.4): -1.3330344
• Log P: -1.3328522
• Molar Refractivity: 58.7725 cm^3
• Polarizability: 17.441357 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.543

Product Information

• Purity: 95%