bis(pyridin-2-yl)-4H-1,2,4-triazol-4-amine

• ChemBase ID: 84919
• Molecular Formular: C12H10N6
• Molecular Mass: 238.248
• Monoisotopic Mass: 238.09669435
• SMILES: n1(c(nnc1c1ccccn1)c1ncccc1)N
• Canonical SMILES: Nn1c(nnc1c1ccccn1)c1ccccn1
• InChI: InChI=1S/C12H10N6/c13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10/h1-8H,13H2
• InChIKey: VHRKXLULSZZZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyridin-2-yl)-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: bis(pyridin-2-yl)-1,2,4-triazol-4-amine
• Synonyms: 4-Amino-3,5-di-2-pyridyl-4H-1,2,4-triazole; 3,5-di(2-pyridyl)-4H-1,2,4-triazol-4-amine; 4-氨基-3,5-二-2-吡啶基-4H-1,2,4-三唑

Database IDs

• CAS Number: 1671-88-1
• MDL Number: MFCD00075233
• PubChem SID: 24860957; 162072035
• PubChem CID: 571203

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3145835
• LogD (pH = 7.4): 0.31462094
• Log P: 0.31462142
• Molar Refractivity: 90.2692 cm^3
• Polarizability: 26.161375 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C12H10N6

DETAILS

Sigma Aldrich - 341525

Packaging
5 g in glass bottle