7-chloro-5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 235675
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n12c(nc(cc1Cl)C1CC1)ncn2
• Canonical SMILES: Clc1cc(nc2n1ncn2)C1CC1
• InChI: InChI=1S/C8H7ClN4/c9-7-3-6(5-1-2-5)12-8-10-4-11-13(7)8/h3-5H,1-2H2
• InChIKey: XDIYTSVMOHLANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD18338146
• PubChem SID: 164291585
• PubChem CID: 63358162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4427736
• LogD (pH = 7.4): 1.4427743
• Log P: 1.4427743
• Molar Refractivity: 60.4015 cm^3
• Polarizability: 18.223244 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.011

Product Information

• Purity: 95%