3-methyl-4-propyl-4H-1,2,4-triazole

• ChemBase ID: 244391
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(c(nnc1)C)CCC
• Canonical SMILES: CCCn1cnnc1C
• InChI: InChI=1S/C6H11N3/c1-3-4-9-5-7-8-6(9)2/h5H,3-4H2,1-2H3
• InChIKey: MIELZMJNYYRADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-propyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-4-propyl-1,2,4-triazole
• Synonyms: 3-methyl-4-propyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22628518
• PubChem SID: 164300301
• PubChem CID: 53870217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.119220726
• LogD (pH = 7.4): 0.12038047
• Log P: 0.12039528
• Molar Refractivity: 37.839 cm^3
• Polarizability: 13.47355 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%