7-chloro-3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

• ChemBase ID: 261643
• Molecular Formular: C10H6ClN5
• Molecular Mass: 231.64114
• Monoisotopic Mass: 231.0311729
• SMILES: n1(nnc2c1ncnc2Cl)c1ccccc1
• Canonical SMILES: Clc1ncnc2c1nnn2c1ccccc1
• InChI: InChI=1S/C10H6ClN5/c11-9-8-10(13-6-12-9)16(15-14-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: KVCGBXCBEHBNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
• IUPAC Traditional name: 7-chloro-3-phenyl-[1,2,3]triazolo[4,5-d]pyrimidine
• Synonyms: 7-chloro-3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Database IDs

• MDL Number: MFCD03011620
• PubChem SID: 164317553
• PubChem CID: 11107188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.351063
• LogD (pH = 7.4): 2.35109
• Log P: 2.3510902
• Molar Refractivity: 61.2154 cm^3
• Polarizability: 23.566336 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%