[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 59030
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1cnc2ncnn2c1
• Canonical SMILES: c1ccn2c(n1)ncn2
• InChI: InChI=1S/C5H4N4/c1-2-6-5-7-4-8-9(5)3-1/h1-4H
• InChIKey: SRNKZYRMFBGSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: [1,2,4]Triazolo[1,5-a]pyrimidine; 1,2,4-Triazolo[1,5-a]pyrimidine; 1,2,4-三唑并[1,5-a]嘧啶

Database IDs

• CAS Number: 275-02-5
• MDL Number: MFCD00013332
• PubChem SID: 24859428; 162063793
• PubChem CID: 636456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21255158
• LogD (pH = 7.4): 0.21255258
• Log P: 0.21255259
• Molar Refractivity: 43.6049 cm^3
• Polarizability: 11.5462475 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Empirical Formula (Hill Notation): C5H4N4

DETAILS

Sigma Aldrich - 324167

Packaging
5 g in glass bottle