7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

• ChemBase ID: 252769
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n12c(cc(nc1)Cl)nnc2
• Canonical SMILES: Clc1ncn2c(c1)nnc2
• InChI: InChI=1S/C5H3ClN4/c6-4-1-5-9-8-3-10(5)2-7-4/h1-3H
• InChIKey: NXPWNUDUDIHZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
• IUPAC Traditional name: 7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
• Synonyms: 7-chloro[1,2,4]triazolo[4,3-c]pyrimidine

Database IDs

• MDL Number: MFCD08691125
• PubChem SID: 164308679
• PubChem CID: 16227411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.57530403
• LogD (pH = 7.4): -0.5750379
• Log P: -0.5750345
• Molar Refractivity: 40.2147 cm^3
• Polarizability: 13.569131 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%