3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine

• ChemBase ID: 267505
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n12c(nnc1CCC(C2)N)C(C)C
• Canonical SMILES: NC1CCc2n(C1)c(nn2)C(C)C
• InChI: InChI=1S/C9H16N4/c1-6(2)9-12-11-8-4-3-7(10)5-13(8)9/h6-7H,3-5,10H2,1-2H3
• InChIKey: PCSRDHSXZCQZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine
• IUPAC Traditional name: 3-isopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine
• Synonyms: 3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine

Database IDs

• MDL Number: MFCD17167112
• PubChem SID: 164323415
• PubChem CID: 50986550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9210963
• LogD (pH = 7.4): -2.3222635
• Log P: 0.09743801
• Molar Refractivity: 52.7238 cm^3
• Polarizability: 19.715214 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.423

Product Information

• Purity: 95%