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

• ChemBase ID: 58938
• Molecular Formular: C7H7N5S
• Molecular Mass: 193.22898
• Monoisotopic Mass: 193.04221625
• SMILES: n1nc(n(c1c1ccncc1)N)S
• Canonical SMILES: Nn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)
• InChIKey: LHSIJUVRXSETDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol; 4-Amino-5-(4-pyridyl)-4H-1,2,4-triazole-3-thiol; 4-amino-5-pyridin-4-yl-4{H}-1,2,4-triazole-3-thiol; 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol; 4-氨基-5-(4-吡啶基)-4H-1,2,4-三唑-3-硫醇

Database IDs

• CAS Number: 36209-51-5
• MDL Number: MFCD00274215
• PubChem SID: 162063701; 24867460
• PubChem CID: 719823

CALCULATED PROPERTIES

• Acid pKa: 7.5118527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49607408
• LogD (pH = 7.4): -0.72310364
• Log P: -0.48671988
• Molar Refractivity: 65.5516 cm^3
• Polarizability: 19.843328 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-254 °C(lit.); 251 - 253°C
• Partition Coefficient: -0.026
• Hydrophobicity(logP): 0.418

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H7N5S

DETAILS

Sigma Aldrich - 438545

Packaging
1, 10 g in glass bottle