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

• ChemBase ID: 275173
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: n12c(nnc1N)cc(nc2)Cl
• Canonical SMILES: Clc1ncn2c(c1)nnc2N
• InChI: InChI=1S/C5H4ClN5/c6-3-1-4-9-10-5(7)11(4)2-8-3/h1-2H,(H2,7,10)
• InChIKey: PQLMHHJMOBMOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839101
• PubChem SID: 164331083
• PubChem CID: 54593554

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72062206
• LogD (pH = 7.4): -0.719722
• Log P: -0.71971047
• Molar Refractivity: 44.3884 cm^3
• Polarizability: 14.734885 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%