7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 60609
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: c1(nc(n2c(c1)nnc2)N)Cl
• Canonical SMILES: Clc1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C5H4ClN5/c6-3-1-4-10-8-2-11(4)5(7)9-3/h1-2H,(H2,7,9)
• InChIKey: UQNMBTMDTZKFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-Chloro[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Database IDs

• MDL Number: MFCD18917070
• PubChem SID: 162026350
• PubChem CID: 56698919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7233654
• LogD (pH = 7.4): -0.71975666
• Log P: -0.71971047
• Molar Refractivity: 44.3884 cm^3
• Polarizability: 14.74202 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false