3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine

• ChemBase ID: 267503
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n12c(nnc1C)CCC(C2)N
• Canonical SMILES: NC1CCc2n(C1)c(C)nn2
• InChI: InChI=1S/C7H12N4/c1-5-9-10-7-3-2-6(8)4-11(5)7/h6H,2-4,8H2,1H3
• InChIKey: XNHWFJRPVBJRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine
• IUPAC Traditional name: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine
• Synonyms: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-amine

Database IDs

• MDL Number: MFCD16817400
• PubChem SID: 164323413
• PubChem CID: 50987769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.16557
• LogD (pH = 7.4): -3.5658052
• Log P: -1.1460841
• Molar Refractivity: 43.5224 cm^3
• Polarizability: 16.041372 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.351

Product Information

• Purity: 95%