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

• ChemBase ID: 281486
• Molecular Formular: C6H8N4O2S
• Molecular Mass: 200.21832
• Monoisotopic Mass: 200.03679652
• SMILES: c1(ncn(n1)CC(=O)OC)C(=S)N
• Canonical SMILES: COC(=O)Cn1cnc(n1)C(=S)N
• InChI: InChI=1S/C6H8N4O2S/c1-12-4(11)2-10-3-8-6(9-10)5(7)13/h3H,2H2,1H3,(H2,7,13)
• InChIKey: DTGUVNAYYOPYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-carbamothioyl-1H-1,2,4-triazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetate
• Synonyms: methyl 2-(3-carbamothioyl-1H-1,2,4-triazol-1-yl)acetate

Database IDs

• MDL Number: MFCD12913273
• PubChem SID: 180667017
• PubChem CID: 45792625

CALCULATED PROPERTIES

• Acid pKa: 10.588428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4550588
• LogD (pH = 7.4): -0.45523816
• Log P: -0.45505556
• Molar Refractivity: 61.7194 cm^3
• Polarizability: 18.848822 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.42

Product Information

• Purity: 95%