3-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}propan-1-amine

• ChemBase ID: 252251
• Molecular Formular: C10H15N5
• Molecular Mass: 205.2596
• Monoisotopic Mass: 205.13274551
• SMILES: c12n(c(cc(n2)C)C)c(nn1)CCCN
• Canonical SMILES: Cc1cc(C)nc2n1c(CCCN)nn2
• InChI: InChI=1S/C10H15N5/c1-7-6-8(2)15-9(4-3-5-11)13-14-10(15)12-7/h6H,3-5,11H2,1-2H3
• InChIKey: YEHUTULGLDOWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}propan-1-amine
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}propan-1-amine
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propan-1-amine

Database IDs

• MDL Number: MFCD08444078
• PubChem SID: 164308161
• PubChem CID: 9504055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1177754
• LogD (pH = 7.4): -3.5928771
• Log P: -1.0976164
• Molar Refractivity: 62.0018 cm^3
• Polarizability: 22.031519 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%