1H-1,2,4-triazole-3-thiol

• ChemBase ID: 85661
• Molecular Formular: C2H3N3S
• Molecular Mass: 101.13032
• Monoisotopic Mass: 101.00476811
• SMILES: n1c[nH]nc1S
• Canonical SMILES: Sc1n[nH]cn1
• InChI: InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
• InChIKey: AFBBKYQYNPNMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-3-thiol; 4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 1H-1,2,4-triazole-3-thiol; mercaptotriazole
• Synonyms: 3-Mercapto-1,2,4-triazole; 3-MERCAPTO-1,2,4-TRIAZOLE; 1H-1,2,4-TRIAZOLO-3-MERCAPTAN; 3-Mercapto-1H-1,2,4-triazole; 1H-1,2,4-Triazole-3-thiol; 4H-[1,2,4]Triazole-3-thiol; 1H-1,2,4-Triazole-3-thiol; 1,2-Dihydro-3H-1,2,4-triazole-3-thione; 1H-1,2,4-Triazole-3-thiol; 3-Mercapto-1,2,4-triazole; 4H-1,2,4-triazole-3-thiol; 3-巯基-1,2,4-三氮唑; 1H-1,2,4-三氮唑-3-硫醇; 3-硫基-1,2,4-三唑

Database IDs

• CAS Number: 3179-31-5
• EC Number: 221-656-6
• MDL Number: MFCD00456665; MFCD00005229
• Beilstein Number: 107731
• PubChem SID: 24846649; 24896921; 24882967; 162072777
• PubChem CID: 2723802

CALCULATED PROPERTIES

• Acid pKa: 7.987547
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3615165
• LogD (pH = 7.4): 0.26436955
• Log P: 0.36290336
• Molar Refractivity: 26.8753 cm^3
• Polarizability: 9.372986 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-224°C; 217-224°C; 221-224 °C(lit.); 222 - 224°C
• Partition Coefficient: 0.433
• Hydrophobicity(logP): 0.022

Safety Information

• Storage Warning: Harmful/Irritant/Stench
• RTECS: XZ5267500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26-33-39-7/8; 26-36; 7/8-26-33-39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C2H3N3S

DETAILS

MP Biomedicals - 05222617

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05208926

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 104558

Packaging
10 g in glass bottle

Sigma Aldrich - M4412

Quality
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