3-amino-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 85588
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: [nH]1c(nnc1N)S
• Canonical SMILES: Nc1nnc([nH]1)S
• InChI: InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
• InChIKey: WZUUZPAYWFIBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-1,2,4-triazole-5-thiol; 5-amino-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-amino-2H-1,2,4-triazole-3-thiol; 5-amino-4H-1,2,4-triazole-3-thiol
• Synonyms: 3-Amino-5-mercapto-1,2,4-triazole; 3-Amino-1,2,4-triazole-5-thiol; 5-amino-4H-1,2,4-triazole-3-thiol; 3-Amino-1,2,4-triazole-5-thiol; 3-Amino-5-mercapto-1,2,4-triazole; 3-amino-5-mercapto-1,2,4-triazole; 3-氨基-5-巯基-1,2,4-三氮唑; 3-氨基-1,2,4-三唑-5-硫醇; 3-氨基-5-巯基-1,2,4-三唑

Database IDs

• CAS Number: 16691-43-3
• EC Number: 240-735-6
• MDL Number: MFCD00005231; MFCD00040400
• Beilstein Number: 112404
• PubChem SID: 24848461; 162072704
• PubChem CID: 2723869

CALCULATED PROPERTIES

• Acid pKa: 7.126209
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.20841613
• LogD (pH = 7.4): -0.21138254
• Log P: 0.21822742
• Molar Refractivity: 31.049 cm^3
• Polarizability: 10.52652 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C dec.

Safety Information

• RTECS: XZ5357500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%; TECH
• Empirical Formula (Hill Notation): C2H4N4S

DETAILS

Sigma Aldrich - 140260

Packaging
10 g in poly bottle