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

• ChemBase ID: 71871
• Molecular Formular: C5H10N4OS
• Molecular Mass: 174.2241
• Monoisotopic Mass: 174.05753196
• SMILES: n1(c(nnc1CCOC)S)N
• Canonical SMILES: COCCc1nnc(n1N)S
• InChI: InChI=1S/C5H10N4OS/c1-10-3-2-4-7-8-5(11)9(4)6/h2-3,6H2,1H3,(H,8,11)
• InChIKey: XSLYMKNSHHRTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10567686
• PubChem SID: 162104019
• PubChem CID: 40729829

CALCULATED PROPERTIES

• Acid pKa: 7.582981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1113936
• LogD (pH = 7.4): -1.3164178
• Log P: -1.1078618
• Molar Refractivity: 48.2004 cm^3
• Polarizability: 16.674736 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -1.346

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%