1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}butan-1-amine

• ChemBase ID: 267138
• Molecular Formular: C10H14N4
• Molecular Mass: 190.24496
• Monoisotopic Mass: 190.12184647
• SMILES: n12c(nnc1cccc2)C(N)CCC
• Canonical SMILES: CCCC(c1nnc2n1cccc2)N
• InChI: InChI=1S/C10H14N4/c1-2-5-8(11)10-13-12-9-6-3-4-7-14(9)10/h3-4,6-8H,2,5,11H2,1H3
• InChIKey: RBOYUUKZWTVYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}butan-1-amine
• IUPAC Traditional name: 1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}butan-1-amine
• Synonyms: 1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}butan-1-amine

Database IDs

• MDL Number: MFCD12096809
• PubChem SID: 164323048
• PubChem CID: 43630109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0519164
• LogD (pH = 7.4): -0.3937475
• Log P: 0.533888
• Molar Refractivity: 57.5719 cm^3
• Polarizability: 21.294367 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%